(2S)-2-[1-(4-chlorophenyl)-3-ethenylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[3-(bromomethyl)-1-(4-chlorophenyl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[1-(4-chlorophenyl)-3-ethenylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[1-(4-chlorophenyl)-3-formylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C100H101BrCl4O13 — CID 158801789

IUPAC(2S)-2-[1-(4-chlorophenyl)-3-ethenylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[3-(bromomethyl)-1-(4-chlorophenyl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[1-(4-chlorophenyl)-3-ethenylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[1-(4-chlorophenyl)-3-formylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESC=Cc1cc2ccccc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O.C=Cc1cc2ccccc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)OCC.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C=O)cc2ccccc2c1-c1ccc(Cl)cc1.CCOC(=O)[C@@H](OC(C)(C)C)c1c(CBr)cc2ccccc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C26H27ClO3.C25H26BrClO3.C25H25ClO4.C24H23ClO3/c1-6-17-16-19-10-8-9-11-21(19)22(18-12-14-20(27)15-13-18)23(17)24(25(28)29-7-2)30-26(3,4)5;1-5-29-24(28)23(30-25(2,3)4)22-18(15-26)14-17-8-6-7-9-20(17)21(22)16-10-12-19(27)13-11-16;1-5-29-24(28)23(30-25(2,3)4)22-18(15-27)14-17-8-6-7-9-20(17)21(22)16-10-12-19(26)13-11-16;1-5-15-14-17-8-6-7-9-19(17)20(16-10-12-18(25)13-11-16)21(15)22(23(26)27)28-24(2,3)4/h6,8-16,24H,1,7H2,2-5H3;6-14,23H,5,15H2,1-4H3;6-15,23H,5H2,1-4H3;5-14,22H,1H2,2-4H3,(H,26,27)/t24-;2*23-;22-/m0000/s1
InChIKeyITOQNQXAPHEENH-BTAQTWSWSA-N
MW1732.61 g/mol
LogP27.83
Rot. Bonds23

About (2S)-2-[1-(4-chlorophenyl)-3-ethenylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[3-(bromomethyl)-1-(4-chlorophenyl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[1-(4-chlorophenyl)-3-ethenylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[1-(4-chlorophenyl)-3-formylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

(2S)-2-[1-(4-chlorophenyl)-3-ethenylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[3-(bromomethyl)-1-(4-chlorophenyl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[1-(4-chlorophenyl)-3-ethenylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[1-(4-chlorophenyl)-3-formylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 158801789) has the molecular formula C100H101BrCl4O13 and a molecular weight of 1732.61 g/mol. Its IUPAC name is (2S)-2-[1-(4-chlorophenyl)-3-ethenylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[3-(bromomethyl)-1-(4-chlorophenyl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[1-(4-chlorophenyl)-3-ethenylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[1-(4-chlorophenyl)-3-formylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Name(2S)-2-[1-(4-chlorophenyl)-3-ethenylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[3-(bromomethyl)-1-(4-chlorophenyl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[1-(4-chlorophenyl)-3-ethenylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[1-(4-chlorophenyl)-3-formylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID158801789
Molecular FormulaC100H101BrCl4O13
Molecular Weight1732.61 g/mol
Exact Mass1728.52
IUPAC Name(2S)-2-[1-(4-chlorophenyl)-3-ethenylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[3-(bromomethyl)-1-(4-chlorophenyl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[1-(4-chlorophenyl)-3-ethenylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[1-(4-chlorophenyl)-3-formylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESC=Cc1cc2ccccc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O.C=Cc1cc2ccccc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)OCC.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C=O)cc2ccccc2c1-c1ccc(Cl)cc1.CCOC(=O)[C@@H](OC(C)(C)C)c1c(CBr)cc2ccccc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C26H27ClO3.C25H26BrClO3.C25H25ClO4.C24H23ClO3/c1-6-17-16-19-10-8-9-11-21(19)22(18-12-14-20(27)15-13-18)23(17)24(25(28)29-7-2)30-26(3,4)5;1-5-29-24(28)23(30-25(2,3)4)22-18(15-26)14-17-8-6-7-9-20(17)21(22)16-10-12-19(27)13-11-16;1-5-29-24(28)23(30-25(2,3)4)22-18(15-27)14-17-8-6-7-9-20(17)21(22)16-10-12-19(26)13-11-16;1-5-15-14-17-8-6-7-9-19(17)20(16-10-12-18(25)13-11-16)21(15)22(23(26)27)28-24(2,3)4/h6,8-16,24H,1,7H2,2-5H3;6-14,23H,5,15H2,1-4H3;6-15,23H,5H2,1-4H3;5-14,22H,1H2,2-4H3,(H,26,27)/t24-;2*23-;22-/m0000/s1
InChIKeyITOQNQXAPHEENH-BTAQTWSWSA-N
XLogP27.83
TPSA170.19 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001732.61
LogP ≤ 527.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (2S)-2-[1-(4-chlorophenyl)-3-ethenylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[3-(bromomethyl)-1-(4-chlorophenyl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[1-(4-chlorophenyl)-3-ethenylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[1-(4-chlorophenyl)-3-formylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate with MolForge

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Related Compounds

lithium;(2S)-2-[1-(4-chlorophenyl)-3-methyl-6-pyridin-2-ylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[1-(4-chlorophenyl)-3,6-dimethylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[1-(4-chlorophenyl)-3-methyl-6-pyridin-2-ylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methane;hydroxide
CID 159880147
[(2S)-2-[1-(4-chlorophenyl)-3-methylnaphthalen-2-yl]-2-hydroxyethyl] 2,2-dimethylpropanoate;(2S)-2-[1-(4-chlorophenyl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[1-(4-chlorophenyl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol;[(2S)-2-[1-(4-chlorophenyl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate
CID 158808432
ethyl 2-[1-(4-chlorophenyl)-5-methoxy-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 67126266
2-[1-(4-chlorophenyl)-3-methyl-4-(morpholin-4-ylmethyl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl 2-[1-(4-chlorophenyl)-4-formyl-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 158718663
(2S)-2-[5-(4-chlorophenyl)-2-ethoxycarbonyl-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 56644639
2-[5-(4-chlorophenyl)-2-formyl-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 87083554
ethyl (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-[(2-methylanilino)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 123828277
2-[1-(4-chlorophenyl)-3-methyl-4-pyrimidin-5-ylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 67126324
ethyl 2-[1-(cyclohexen-1-yl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 123410601
2-[1-[3-(acetamidomethyl)phenyl]-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 77404970
2-[5-(4-chlorophenyl)-2-(hydroxymethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 66631533
2-[1-(4-chlorophenyl)-3-methyl-6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 87279263

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-(4-chlorophenyl)-3-ethenylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[3-(bromomethyl)-1-(4-chlorophenyl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[1-(4-chlorophenyl)-3-ethenylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[1-(4-chlorophenyl)-3-formylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of (2S)-2-[1-(4-chlorophenyl)-3-ethenylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[3-(bromomethyl)-1-(4-chlorophenyl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[1-(4-chlorophenyl)-3-ethenylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[1-(4-chlorophenyl)-3-formylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 158801789) is (2S)-2-[1-(4-chlorophenyl)-3-ethenylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[3-(bromomethyl)-1-(4-chlorophenyl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[1-(4-chlorophenyl)-3-ethenylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[1-(4-chlorophenyl)-3-formylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for (2S)-2-[1-(4-chlorophenyl)-3-ethenylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[3-(bromomethyl)-1-(4-chlorophenyl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[1-(4-chlorophenyl)-3-ethenylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[1-(4-chlorophenyl)-3-formylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for (2S)-2-[1-(4-chlorophenyl)-3-ethenylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[3-(bromomethyl)-1-(4-chlorophenyl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[1-(4-chlorophenyl)-3-ethenylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[1-(4-chlorophenyl)-3-formylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is C=Cc1cc2ccccc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O.C=Cc1cc2ccccc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)OCC.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C=O)cc2ccccc2c1-c1ccc(Cl)cc1.CCOC(=O)[C@@H](OC(C)(C)C)c1c(CBr)cc2ccccc2c1-c1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-[1-(4-chlorophenyl)-3-ethenylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[3-(bromomethyl)-1-(4-chlorophenyl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[1-(4-chlorophenyl)-3-ethenylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[1-(4-chlorophenyl)-3-formylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is ITOQNQXAPHEENH-BTAQTWSWSA-N. The full InChI is InChI=1S/C26H27ClO3.C25H26BrClO3.C25H25ClO4.C24H23ClO3/c1-6-17-16-19-10-8-9-11-21(19)22(18-12-14-20(27)15-13-18)23(17)24(25(28)29-7-2)30-26(3,4)5;1-5-29-24(28)23(30-25(2,3)4)22-18(15-26)14-17-8-6-7-9-20(17)21(22)16-10-12-19(27)13-11-16;1-5-29-24(28)23(30-25(2,3)4)22-18(15-27)14-17-8-6-7-9-20(17)21(22)16-10-12-19(26)13-11-16;1-5-15-14-17-8-6-7-9-19(17)20(16-10-12-18(25)13-11-16)21(15)22(23(26)27)28-24(2,3)4/h6,8-16,24H,1,7H2,2-5H3;6-14,23H,5,15H2,1-4H3;6-15,23H,5H2,1-4H3;5-14,22H,1H2,2-4H3,(H,26,27)/t24-;2*23-;22-/m0000/s1.
What are the key properties of (2S)-2-[1-(4-chlorophenyl)-3-ethenylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[3-(bromomethyl)-1-(4-chlorophenyl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[1-(4-chlorophenyl)-3-ethenylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[1-(4-chlorophenyl)-3-formylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
(2S)-2-[1-(4-chlorophenyl)-3-ethenylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[3-(bromomethyl)-1-(4-chlorophenyl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[1-(4-chlorophenyl)-3-ethenylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[1-(4-chlorophenyl)-3-formylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 1732.61 g/mol, XLogP of 27.83, 23 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-(4-chlorophenyl)-3-ethenylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[3-(bromomethyl)-1-(4-chlorophenyl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[1-(4-chlorophenyl)-3-ethenylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[1-(4-chlorophenyl)-3-formylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 158801789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).