ethyl 2-[1-(4-chlorophenyl)-5-methoxy-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C26H29ClO4 — CID 67126266

IUPACethyl 2-[1-(4-chlorophenyl)-5-methoxy-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCCOC(=O)C(OC(C)(C)C)c1c(C)cc2c(OC)cccc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C26H29ClO4/c1-7-30-25(28)24(31-26(3,4)5)22-16(2)15-20-19(9-8-10-21(20)29-6)23(22)17-11-13-18(27)14-12-17/h8-15,24H,7H2,1-6H3
InChIKeyXEBAJJNSUIQDHH-UHFFFAOYSA-N
MW440.97 g/mol
LogP6.90
Rot. Bonds6

About ethyl 2-[1-(4-chlorophenyl)-5-methoxy-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

ethyl 2-[1-(4-chlorophenyl)-5-methoxy-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 67126266) has the molecular formula C26H29ClO4 and a molecular weight of 440.97 g/mol. Its IUPAC name is ethyl 2-[1-(4-chlorophenyl)-5-methoxy-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Nameethyl 2-[1-(4-chlorophenyl)-5-methoxy-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID67126266
Molecular FormulaC26H29ClO4
Molecular Weight440.97 g/mol
Exact Mass440.18
IUPAC Nameethyl 2-[1-(4-chlorophenyl)-5-methoxy-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCCOC(=O)C(OC(C)(C)C)c1c(C)cc2c(OC)cccc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C26H29ClO4/c1-7-30-25(28)24(31-26(3,4)5)22-16(2)15-20-19(9-8-10-21(20)29-6)23(22)17-11-13-18(27)14-12-17/h8-15,24H,7H2,1-6H3
InChIKeyXEBAJJNSUIQDHH-UHFFFAOYSA-N
XLogP6.90
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.97
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[1-(4-chlorophenyl)-5-methoxy-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate with MolForge

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Related Compounds

ethyl (2S)-2-[2-(4-chlorophenyl)-4-[ethyl(methyl)amino]-6-methyl-3-sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 134399809
ethyl (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-[(2-methylanilino)methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 123828277
(2S)-2-[5-(4-chlorophenyl)-2-ethoxycarbonyl-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 56644639
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
ethyl (2S)-2-[2-[3-amino-4-(methylamino)phenyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 86700231
ethyl (2S)-2-[7-(4-chlorophenyl)-2-(3-ethylpyrazolo[1,5-a]pyrimidin-6-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 86700256
2-[1-(4-chlorophenyl)-7-(3-ethyl-3-hydroxypent-1-ynyl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 67126154
(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
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-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
ethyl (2S)-2-[7-(4-chlorophenyl)-2-[2-(3-fluoro-2H-indazol-6-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 86700249
2-[5-(4-chlorophenyl)-2-formyl-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 87083554

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(4-chlorophenyl)-5-methoxy-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of ethyl 2-[1-(4-chlorophenyl)-5-methoxy-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 67126266) is ethyl 2-[1-(4-chlorophenyl)-5-methoxy-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for ethyl 2-[1-(4-chlorophenyl)-5-methoxy-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for ethyl 2-[1-(4-chlorophenyl)-5-methoxy-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is CCOC(=O)C(OC(C)(C)C)c1c(C)cc2c(OC)cccc2c1-c1ccc(Cl)cc1.
What is the InChIKey of ethyl 2-[1-(4-chlorophenyl)-5-methoxy-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is XEBAJJNSUIQDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClO4/c1-7-30-25(28)24(31-26(3,4)5)22-16(2)15-20-19(9-8-10-21(20)29-6)23(22)17-11-13-18(27)14-12-17/h8-15,24H,7H2,1-6H3.
What are the key properties of ethyl 2-[1-(4-chlorophenyl)-5-methoxy-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
ethyl 2-[1-(4-chlorophenyl)-5-methoxy-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 440.97 g/mol, XLogP of 6.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(4-chlorophenyl)-5-methoxy-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 67126266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).