(3S)-3-[4-[[3-(3-chloro-2-methylphenyl)phenyl]methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid

C27H25ClN2O3 — CID 15603739

IUPAC(3S)-3-[4-[[3-(3-chloro-2-methylphenyl)phenyl]methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid
SMILESCc1c(Cl)cccc1-c1cccc(COc2ccc([C@H](CC(=O)O)c3nccn3C)cc2)c1
InChIInChI=1S/C27H25ClN2O3/c1-18-23(7-4-8-25(18)28)21-6-3-5-19(15-21)17-33-22-11-9-20(10-12-22)24(16-26(31)32)27-29-13-14-30(27)2/h3-15,24H,16-17H2,1-2H3,(H,31,32)/t24-/m0/s1
InChIKeySYXROUZZJQMEDP-DEOSSOPVSA-N
MW460.96 g/mol
LogP6.23
Rot. Bonds8

About (3S)-3-[4-[[3-(3-chloro-2-methylphenyl)phenyl]methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid

(3S)-3-[4-[[3-(3-chloro-2-methylphenyl)phenyl]methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid (PubChem CID 15603739) has the molecular formula C27H25ClN2O3 and a molecular weight of 460.96 g/mol. Its IUPAC name is (3S)-3-[4-[[3-(3-chloro-2-methylphenyl)phenyl]methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[4-[[3-(3-chloro-2-methylphenyl)phenyl]methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid
PubChem CID15603739
Molecular FormulaC27H25ClN2O3
Molecular Weight460.96 g/mol
Exact Mass460.16
IUPAC Name(3S)-3-[4-[[3-(3-chloro-2-methylphenyl)phenyl]methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid
SMILESCc1c(Cl)cccc1-c1cccc(COc2ccc([C@H](CC(=O)O)c3nccn3C)cc2)c1
InChIInChI=1S/C27H25ClN2O3/c1-18-23(7-4-8-25(18)28)21-6-3-5-19(15-21)17-33-22-11-9-20(10-12-22)24(16-26(31)32)27-29-13-14-30(27)2/h3-15,24H,16-17H2,1-2H3,(H,31,32)/t24-/m0/s1
InChIKeySYXROUZZJQMEDP-DEOSSOPVSA-N
XLogP6.23
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.96
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[[3-(3-chloro-2-methylphenyl)phenyl]methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid?
The IUPAC name of (3S)-3-[4-[[3-(3-chloro-2-methylphenyl)phenyl]methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid (CID 15603739) is (3S)-3-[4-[[3-(3-chloro-2-methylphenyl)phenyl]methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid.
What is the SMILES notation for (3S)-3-[4-[[3-(3-chloro-2-methylphenyl)phenyl]methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid?
The canonical SMILES for (3S)-3-[4-[[3-(3-chloro-2-methylphenyl)phenyl]methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid is Cc1c(Cl)cccc1-c1cccc(COc2ccc([C@H](CC(=O)O)c3nccn3C)cc2)c1.
What is the InChIKey of (3S)-3-[4-[[3-(3-chloro-2-methylphenyl)phenyl]methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid?
The InChIKey is SYXROUZZJQMEDP-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H25ClN2O3/c1-18-23(7-4-8-25(18)28)21-6-3-5-19(15-21)17-33-22-11-9-20(10-12-22)24(16-26(31)32)27-29-13-14-30(27)2/h3-15,24H,16-17H2,1-2H3,(H,31,32)/t24-/m0/s1.
What are the key properties of (3S)-3-[4-[[3-(3-chloro-2-methylphenyl)phenyl]methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid?
(3S)-3-[4-[[3-(3-chloro-2-methylphenyl)phenyl]methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid has a molecular weight of 460.96 g/mol, XLogP of 6.23, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[[3-(3-chloro-2-methylphenyl)phenyl]methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid is sourced from PubChem (CID 15603739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).