(3S)-3-[4-[[(2S)-2-(4-chlorophenyl)-2,3-dihydro-1-benzofuran-5-yl]methoxy]phenyl]hex-4-ynoic acid;methyl (3S)-3-[4-[[(2S)-2-(4-chlorophenyl)-2,3-dihydro-1-benzofuran-5-yl]methoxy]phenyl]hex-4-ynoate

C55H48Cl2O8 — CID 157238528

IUPAC(3S)-3-[4-[[(2S)-2-(4-chlorophenyl)-2,3-dihydro-1-benzofuran-5-yl]methoxy]phenyl]hex-4-ynoic acid;methyl (3S)-3-[4-[[(2S)-2-(4-chlorophenyl)-2,3-dihydro-1-benzofuran-5-yl]methoxy]phenyl]hex-4-ynoate
SMILESCC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc3c(c2)C[C@@H](c2ccc(Cl)cc2)O3)cc1.CC#C[C@@H](CC(=O)OC)c1ccc(OCc2ccc3c(c2)C[C@@H](c2ccc(Cl)cc2)O3)cc1
InChIInChI=1S/C28H25ClO4.C27H23ClO4/c1-3-4-22(17-28(30)31-2)20-8-12-25(13-9-20)32-18-19-5-14-26-23(15-19)16-27(33-26)21-6-10-24(29)11-7-21;1-2-3-21(16-27(29)30)19-7-11-24(12-8-19)31-17-18-4-13-25-22(14-18)15-26(32-25)20-5-9-23(28)10-6-20/h5-15,22,27H,16-18H2,1-2H3;4-14,21,26H,15-17H2,1H3,(H,29,30)/t22-,27-;21-,26-/m00/s1
InChIKeyAUXWTHZFYWQVKR-LFFLUCGDSA-N
MW907.89 g/mol
LogP12.44
Rot. Bonds14

About (3S)-3-[4-[[(2S)-2-(4-chlorophenyl)-2,3-dihydro-1-benzofuran-5-yl]methoxy]phenyl]hex-4-ynoic acid;methyl (3S)-3-[4-[[(2S)-2-(4-chlorophenyl)-2,3-dihydro-1-benzofuran-5-yl]methoxy]phenyl]hex-4-ynoate

(3S)-3-[4-[[(2S)-2-(4-chlorophenyl)-2,3-dihydro-1-benzofuran-5-yl]methoxy]phenyl]hex-4-ynoic acid;methyl (3S)-3-[4-[[(2S)-2-(4-chlorophenyl)-2,3-dihydro-1-benzofuran-5-yl]methoxy]phenyl]hex-4-ynoate (PubChem CID 157238528) has the molecular formula C55H48Cl2O8 and a molecular weight of 907.89 g/mol. Its IUPAC name is (3S)-3-[4-[[(2S)-2-(4-chlorophenyl)-2,3-dihydro-1-benzofuran-5-yl]methoxy]phenyl]hex-4-ynoic acid;methyl (3S)-3-[4-[[(2S)-2-(4-chlorophenyl)-2,3-dihydro-1-benzofuran-5-yl]methoxy]phenyl]hex-4-ynoate.

Molecular Properties

Compound Name(3S)-3-[4-[[(2S)-2-(4-chlorophenyl)-2,3-dihydro-1-benzofuran-5-yl]methoxy]phenyl]hex-4-ynoic acid;methyl (3S)-3-[4-[[(2S)-2-(4-chlorophenyl)-2,3-dihydro-1-benzofuran-5-yl]methoxy]phenyl]hex-4-ynoate
PubChem CID157238528
Molecular FormulaC55H48Cl2O8
Molecular Weight907.89 g/mol
Exact Mass906.27
IUPAC Name(3S)-3-[4-[[(2S)-2-(4-chlorophenyl)-2,3-dihydro-1-benzofuran-5-yl]methoxy]phenyl]hex-4-ynoic acid;methyl (3S)-3-[4-[[(2S)-2-(4-chlorophenyl)-2,3-dihydro-1-benzofuran-5-yl]methoxy]phenyl]hex-4-ynoate
SMILESCC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc3c(c2)C[C@@H](c2ccc(Cl)cc2)O3)cc1.CC#C[C@@H](CC(=O)OC)c1ccc(OCc2ccc3c(c2)C[C@@H](c2ccc(Cl)cc2)O3)cc1
InChIInChI=1S/C28H25ClO4.C27H23ClO4/c1-3-4-22(17-28(30)31-2)20-8-12-25(13-9-20)32-18-19-5-14-26-23(15-19)16-27(33-26)21-6-10-24(29)11-7-21;1-2-3-21(16-27(29)30)19-7-11-24(12-8-19)31-17-18-4-13-25-22(14-18)15-26(32-25)20-5-9-23(28)10-6-20/h5-15,22,27H,16-18H2,1-2H3;4-14,21,26H,15-17H2,1H3,(H,29,30)/t22-,27-;21-,26-/m00/s1
InChIKeyAUXWTHZFYWQVKR-LFFLUCGDSA-N
XLogP12.44
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500907.89
LogP ≤ 512.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (3S)-3-[4-[[(2S)-2-(4-chlorophenyl)-2,3-dihydro-1-benzofuran-5-yl]methoxy]phenyl]hex-4-ynoic acid;methyl (3S)-3-[4-[[(2S)-2-(4-chlorophenyl)-2,3-dihydro-1-benzofuran-5-yl]methoxy]phenyl]hex-4-ynoate with MolForge

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Related Compounds

methyl (3S)-3-(4-phenylmethoxyphenyl)hex-4-ynoate
CID 118619326
methyl 3-[4-[(6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methoxy]phenyl]hex-4-ynoate
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(3R)-3-(4-phenylmethoxyphenyl)hex-4-ynoic acid
CID 59132754
1-tert-butyl-4-(chloromethyl)-2-(2-fluoro-5-methoxyphenyl)benzene;(3R)-3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hex-4-ynoic acid;methyl (3R)-3-(4-hydroxyphenyl)hex-4-ynoate
CID 158916587
(3S)-3-[4-[(4-bromophenyl)methoxy]phenyl]hex-4-ynoic acid
CID 68673801
3-[4-[(4-phenylphenyl)methoxy]phenyl]hex-4-ynoic acid
CID 57391960
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CID 86279704
methyl 3-[4-[[1-(methoxymethyl)cyclopropyl]methoxy]phenyl]hex-4-ynoate
CID 123183843
(3S)-3-[4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 86279827
methyl 3-[4-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoate;hydrochloride
CID 122511139
(3R)-3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hept-4-ynoic acid;methyl (3R)-3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hept-4-ynoate
CID 158871467

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[[(2S)-2-(4-chlorophenyl)-2,3-dihydro-1-benzofuran-5-yl]methoxy]phenyl]hex-4-ynoic acid;methyl (3S)-3-[4-[[(2S)-2-(4-chlorophenyl)-2,3-dihydro-1-benzofuran-5-yl]methoxy]phenyl]hex-4-ynoate?
The IUPAC name of (3S)-3-[4-[[(2S)-2-(4-chlorophenyl)-2,3-dihydro-1-benzofuran-5-yl]methoxy]phenyl]hex-4-ynoic acid;methyl (3S)-3-[4-[[(2S)-2-(4-chlorophenyl)-2,3-dihydro-1-benzofuran-5-yl]methoxy]phenyl]hex-4-ynoate (CID 157238528) is (3S)-3-[4-[[(2S)-2-(4-chlorophenyl)-2,3-dihydro-1-benzofuran-5-yl]methoxy]phenyl]hex-4-ynoic acid;methyl (3S)-3-[4-[[(2S)-2-(4-chlorophenyl)-2,3-dihydro-1-benzofuran-5-yl]methoxy]phenyl]hex-4-ynoate.
What is the SMILES notation for (3S)-3-[4-[[(2S)-2-(4-chlorophenyl)-2,3-dihydro-1-benzofuran-5-yl]methoxy]phenyl]hex-4-ynoic acid;methyl (3S)-3-[4-[[(2S)-2-(4-chlorophenyl)-2,3-dihydro-1-benzofuran-5-yl]methoxy]phenyl]hex-4-ynoate?
The canonical SMILES for (3S)-3-[4-[[(2S)-2-(4-chlorophenyl)-2,3-dihydro-1-benzofuran-5-yl]methoxy]phenyl]hex-4-ynoic acid;methyl (3S)-3-[4-[[(2S)-2-(4-chlorophenyl)-2,3-dihydro-1-benzofuran-5-yl]methoxy]phenyl]hex-4-ynoate is CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc3c(c2)C[C@@H](c2ccc(Cl)cc2)O3)cc1.CC#C[C@@H](CC(=O)OC)c1ccc(OCc2ccc3c(c2)C[C@@H](c2ccc(Cl)cc2)O3)cc1.
What is the InChIKey of (3S)-3-[4-[[(2S)-2-(4-chlorophenyl)-2,3-dihydro-1-benzofuran-5-yl]methoxy]phenyl]hex-4-ynoic acid;methyl (3S)-3-[4-[[(2S)-2-(4-chlorophenyl)-2,3-dihydro-1-benzofuran-5-yl]methoxy]phenyl]hex-4-ynoate?
The InChIKey is AUXWTHZFYWQVKR-LFFLUCGDSA-N. The full InChI is InChI=1S/C28H25ClO4.C27H23ClO4/c1-3-4-22(17-28(30)31-2)20-8-12-25(13-9-20)32-18-19-5-14-26-23(15-19)16-27(33-26)21-6-10-24(29)11-7-21;1-2-3-21(16-27(29)30)19-7-11-24(12-8-19)31-17-18-4-13-25-22(14-18)15-26(32-25)20-5-9-23(28)10-6-20/h5-15,22,27H,16-18H2,1-2H3;4-14,21,26H,15-17H2,1H3,(H,29,30)/t22-,27-;21-,26-/m00/s1.
What are the key properties of (3S)-3-[4-[[(2S)-2-(4-chlorophenyl)-2,3-dihydro-1-benzofuran-5-yl]methoxy]phenyl]hex-4-ynoic acid;methyl (3S)-3-[4-[[(2S)-2-(4-chlorophenyl)-2,3-dihydro-1-benzofuran-5-yl]methoxy]phenyl]hex-4-ynoate?
(3S)-3-[4-[[(2S)-2-(4-chlorophenyl)-2,3-dihydro-1-benzofuran-5-yl]methoxy]phenyl]hex-4-ynoic acid;methyl (3S)-3-[4-[[(2S)-2-(4-chlorophenyl)-2,3-dihydro-1-benzofuran-5-yl]methoxy]phenyl]hex-4-ynoate has a molecular weight of 907.89 g/mol, XLogP of 12.44, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[[(2S)-2-(4-chlorophenyl)-2,3-dihydro-1-benzofuran-5-yl]methoxy]phenyl]hex-4-ynoic acid;methyl (3S)-3-[4-[[(2S)-2-(4-chlorophenyl)-2,3-dihydro-1-benzofuran-5-yl]methoxy]phenyl]hex-4-ynoate is sourced from PubChem (CID 157238528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).