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

C26H24ClN3O3 — CID 15603740

IUPAC(3S)-3-[4-[[3-(3-chloro-2-methylphenyl)phenyl]methoxy]phenyl]-3-(2-methyl-1,2,4-triazol-3-yl)propanoic acid
SMILESCc1c(Cl)cccc1-c1cccc(COc2ccc([C@H](CC(=O)O)c3ncnn3C)cc2)c1
InChIInChI=1S/C26H24ClN3O3/c1-17-22(7-4-8-24(17)27)20-6-3-5-18(13-20)15-33-21-11-9-19(10-12-21)23(14-25(31)32)26-28-16-29-30(26)2/h3-13,16,23H,14-15H2,1-2H3,(H,31,32)/t23-/m0/s1
InChIKeyRJPMFMISTCHURY-QHCPKHFHSA-N
MW461.95 g/mol
LogP5.63
Rot. Bonds8

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

(3S)-3-[4-[[3-(3-chloro-2-methylphenyl)phenyl]methoxy]phenyl]-3-(2-methyl-1,2,4-triazol-3-yl)propanoic acid (PubChem CID 15603740) has the molecular formula C26H24ClN3O3 and a molecular weight of 461.95 g/mol. Its IUPAC name is (3S)-3-[4-[[3-(3-chloro-2-methylphenyl)phenyl]methoxy]phenyl]-3-(2-methyl-1,2,4-triazol-3-yl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[4-[[3-(3-chloro-2-methylphenyl)phenyl]methoxy]phenyl]-3-(2-methyl-1,2,4-triazol-3-yl)propanoic acid
PubChem CID15603740
Molecular FormulaC26H24ClN3O3
Molecular Weight461.95 g/mol
Exact Mass461.15
IUPAC Name(3S)-3-[4-[[3-(3-chloro-2-methylphenyl)phenyl]methoxy]phenyl]-3-(2-methyl-1,2,4-triazol-3-yl)propanoic acid
SMILESCc1c(Cl)cccc1-c1cccc(COc2ccc([C@H](CC(=O)O)c3ncnn3C)cc2)c1
InChIInChI=1S/C26H24ClN3O3/c1-17-22(7-4-8-24(17)27)20-6-3-5-18(13-20)15-33-21-11-9-19(10-12-21)23(14-25(31)32)26-28-16-29-30(26)2/h3-13,16,23H,14-15H2,1-2H3,(H,31,32)/t23-/m0/s1
InChIKeyRJPMFMISTCHURY-QHCPKHFHSA-N
XLogP5.63
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.95
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-(2-methyl-1,2,4-triazol-3-yl)propanoic acid?
The IUPAC name of (3S)-3-[4-[[3-(3-chloro-2-methylphenyl)phenyl]methoxy]phenyl]-3-(2-methyl-1,2,4-triazol-3-yl)propanoic acid (CID 15603740) is (3S)-3-[4-[[3-(3-chloro-2-methylphenyl)phenyl]methoxy]phenyl]-3-(2-methyl-1,2,4-triazol-3-yl)propanoic acid.
What is the SMILES notation for (3S)-3-[4-[[3-(3-chloro-2-methylphenyl)phenyl]methoxy]phenyl]-3-(2-methyl-1,2,4-triazol-3-yl)propanoic acid?
The canonical SMILES for (3S)-3-[4-[[3-(3-chloro-2-methylphenyl)phenyl]methoxy]phenyl]-3-(2-methyl-1,2,4-triazol-3-yl)propanoic acid is Cc1c(Cl)cccc1-c1cccc(COc2ccc([C@H](CC(=O)O)c3ncnn3C)cc2)c1.
What is the InChIKey of (3S)-3-[4-[[3-(3-chloro-2-methylphenyl)phenyl]methoxy]phenyl]-3-(2-methyl-1,2,4-triazol-3-yl)propanoic acid?
The InChIKey is RJPMFMISTCHURY-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H24ClN3O3/c1-17-22(7-4-8-24(17)27)20-6-3-5-18(13-20)15-33-21-11-9-19(10-12-21)23(14-25(31)32)26-28-16-29-30(26)2/h3-13,16,23H,14-15H2,1-2H3,(H,31,32)/t23-/m0/s1.
What are the key properties of (3S)-3-[4-[[3-(3-chloro-2-methylphenyl)phenyl]methoxy]phenyl]-3-(2-methyl-1,2,4-triazol-3-yl)propanoic acid?
(3S)-3-[4-[[3-(3-chloro-2-methylphenyl)phenyl]methoxy]phenyl]-3-(2-methyl-1,2,4-triazol-3-yl)propanoic acid has a molecular weight of 461.95 g/mol, XLogP of 5.63, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[[3-(3-chloro-2-methylphenyl)phenyl]methoxy]phenyl]-3-(2-methyl-1,2,4-triazol-3-yl)propanoic acid is sourced from PubChem (CID 15603740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).