(3S)-3-[4-[[3-(4-chloro-2-methylphenyl)phenyl]methoxy]phenyl]-3-(1-methyltetrazol-5-yl)propanoic acid

C25H23ClN4O3 — CID 15604310

IUPAC(3S)-3-[4-[[3-(4-chloro-2-methylphenyl)phenyl]methoxy]phenyl]-3-(1-methyltetrazol-5-yl)propanoic acid
SMILESCc1cc(Cl)ccc1-c1cccc(COc2ccc([C@H](CC(=O)O)c3nnnn3C)cc2)c1
InChIInChI=1S/C25H23ClN4O3/c1-16-12-20(26)8-11-22(16)19-5-3-4-17(13-19)15-33-21-9-6-18(7-10-21)23(14-24(31)32)25-27-28-29-30(25)2/h3-13,23H,14-15H2,1-2H3,(H,31,32)/t23-/m0/s1
InChIKeyQWPQICKVJSVYNB-QHCPKHFHSA-N
MW462.94 g/mol
LogP5.02
Rot. Bonds8

About (3S)-3-[4-[[3-(4-chloro-2-methylphenyl)phenyl]methoxy]phenyl]-3-(1-methyltetrazol-5-yl)propanoic acid

(3S)-3-[4-[[3-(4-chloro-2-methylphenyl)phenyl]methoxy]phenyl]-3-(1-methyltetrazol-5-yl)propanoic acid (PubChem CID 15604310) has the molecular formula C25H23ClN4O3 and a molecular weight of 462.94 g/mol. Its IUPAC name is (3S)-3-[4-[[3-(4-chloro-2-methylphenyl)phenyl]methoxy]phenyl]-3-(1-methyltetrazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[4-[[3-(4-chloro-2-methylphenyl)phenyl]methoxy]phenyl]-3-(1-methyltetrazol-5-yl)propanoic acid
PubChem CID15604310
Molecular FormulaC25H23ClN4O3
Molecular Weight462.94 g/mol
Exact Mass462.15
IUPAC Name(3S)-3-[4-[[3-(4-chloro-2-methylphenyl)phenyl]methoxy]phenyl]-3-(1-methyltetrazol-5-yl)propanoic acid
SMILESCc1cc(Cl)ccc1-c1cccc(COc2ccc([C@H](CC(=O)O)c3nnnn3C)cc2)c1
InChIInChI=1S/C25H23ClN4O3/c1-16-12-20(26)8-11-22(16)19-5-3-4-17(13-19)15-33-21-9-6-18(7-10-21)23(14-24(31)32)25-27-28-29-30(25)2/h3-13,23H,14-15H2,1-2H3,(H,31,32)/t23-/m0/s1
InChIKeyQWPQICKVJSVYNB-QHCPKHFHSA-N
XLogP5.02
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.94
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S)-3-[4-[[3-(4-chloro-2-methylphenyl)phenyl]methoxy]phenyl]-3-(1-methyltetrazol-5-yl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[[3-(4-chloro-2-methylphenyl)phenyl]methoxy]phenyl]-3-(1-methyltetrazol-5-yl)propanoic acid?
The IUPAC name of (3S)-3-[4-[[3-(4-chloro-2-methylphenyl)phenyl]methoxy]phenyl]-3-(1-methyltetrazol-5-yl)propanoic acid (CID 15604310) is (3S)-3-[4-[[3-(4-chloro-2-methylphenyl)phenyl]methoxy]phenyl]-3-(1-methyltetrazol-5-yl)propanoic acid.
What is the SMILES notation for (3S)-3-[4-[[3-(4-chloro-2-methylphenyl)phenyl]methoxy]phenyl]-3-(1-methyltetrazol-5-yl)propanoic acid?
The canonical SMILES for (3S)-3-[4-[[3-(4-chloro-2-methylphenyl)phenyl]methoxy]phenyl]-3-(1-methyltetrazol-5-yl)propanoic acid is Cc1cc(Cl)ccc1-c1cccc(COc2ccc([C@H](CC(=O)O)c3nnnn3C)cc2)c1.
What is the InChIKey of (3S)-3-[4-[[3-(4-chloro-2-methylphenyl)phenyl]methoxy]phenyl]-3-(1-methyltetrazol-5-yl)propanoic acid?
The InChIKey is QWPQICKVJSVYNB-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H23ClN4O3/c1-16-12-20(26)8-11-22(16)19-5-3-4-17(13-19)15-33-21-9-6-18(7-10-21)23(14-24(31)32)25-27-28-29-30(25)2/h3-13,23H,14-15H2,1-2H3,(H,31,32)/t23-/m0/s1.
What are the key properties of (3S)-3-[4-[[3-(4-chloro-2-methylphenyl)phenyl]methoxy]phenyl]-3-(1-methyltetrazol-5-yl)propanoic acid?
(3S)-3-[4-[[3-(4-chloro-2-methylphenyl)phenyl]methoxy]phenyl]-3-(1-methyltetrazol-5-yl)propanoic acid has a molecular weight of 462.94 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[[3-(4-chloro-2-methylphenyl)phenyl]methoxy]phenyl]-3-(1-methyltetrazol-5-yl)propanoic acid is sourced from PubChem (CID 15604310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).