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

C25H23ClN4O3 — CID 69167928

IUPAC(3S)-3-[4-[[3-(3-chlorophenyl)-2-methylphenyl]methoxy]phenyl]-3-(1-methyltetrazol-5-yl)propanoic acid
SMILESCc1c(COc2ccc([C@H](CC(=O)O)c3nnnn3C)cc2)cccc1-c1cccc(Cl)c1
InChIInChI=1S/C25H23ClN4O3/c1-16-19(6-4-8-22(16)18-5-3-7-20(26)13-18)15-33-21-11-9-17(10-12-21)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
InChIKeyAJHGZMWXHZHYOW-QHCPKHFHSA-N
MW462.94 g/mol
LogP5.02
Rot. Bonds8

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

(3S)-3-[4-[[3-(3-chlorophenyl)-2-methylphenyl]methoxy]phenyl]-3-(1-methyltetrazol-5-yl)propanoic acid (PubChem CID 69167928) has the molecular formula C25H23ClN4O3 and a molecular weight of 462.94 g/mol. Its IUPAC name is (3S)-3-[4-[[3-(3-chlorophenyl)-2-methylphenyl]methoxy]phenyl]-3-(1-methyltetrazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[4-[[3-(3-chlorophenyl)-2-methylphenyl]methoxy]phenyl]-3-(1-methyltetrazol-5-yl)propanoic acid
PubChem CID69167928
Molecular FormulaC25H23ClN4O3
Molecular Weight462.94 g/mol
Exact Mass462.15
IUPAC Name(3S)-3-[4-[[3-(3-chlorophenyl)-2-methylphenyl]methoxy]phenyl]-3-(1-methyltetrazol-5-yl)propanoic acid
SMILESCc1c(COc2ccc([C@H](CC(=O)O)c3nnnn3C)cc2)cccc1-c1cccc(Cl)c1
InChIInChI=1S/C25H23ClN4O3/c1-16-19(6-4-8-22(16)18-5-3-7-20(26)13-18)15-33-21-11-9-17(10-12-21)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
InChIKeyAJHGZMWXHZHYOW-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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[[3-(3-chlorophenyl)-2-methylphenyl]methoxy]phenyl]-3-(1-methyltetrazol-5-yl)propanoic acid?
The IUPAC name of (3S)-3-[4-[[3-(3-chlorophenyl)-2-methylphenyl]methoxy]phenyl]-3-(1-methyltetrazol-5-yl)propanoic acid (CID 69167928) is (3S)-3-[4-[[3-(3-chlorophenyl)-2-methylphenyl]methoxy]phenyl]-3-(1-methyltetrazol-5-yl)propanoic acid.
What is the SMILES notation for (3S)-3-[4-[[3-(3-chlorophenyl)-2-methylphenyl]methoxy]phenyl]-3-(1-methyltetrazol-5-yl)propanoic acid?
The canonical SMILES for (3S)-3-[4-[[3-(3-chlorophenyl)-2-methylphenyl]methoxy]phenyl]-3-(1-methyltetrazol-5-yl)propanoic acid is Cc1c(COc2ccc([C@H](CC(=O)O)c3nnnn3C)cc2)cccc1-c1cccc(Cl)c1.
What is the InChIKey of (3S)-3-[4-[[3-(3-chlorophenyl)-2-methylphenyl]methoxy]phenyl]-3-(1-methyltetrazol-5-yl)propanoic acid?
The InChIKey is AJHGZMWXHZHYOW-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H23ClN4O3/c1-16-19(6-4-8-22(16)18-5-3-7-20(26)13-18)15-33-21-11-9-17(10-12-21)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-(3-chlorophenyl)-2-methylphenyl]methoxy]phenyl]-3-(1-methyltetrazol-5-yl)propanoic acid?
(3S)-3-[4-[[3-(3-chlorophenyl)-2-methylphenyl]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-(3-chlorophenyl)-2-methylphenyl]methoxy]phenyl]-3-(1-methyltetrazol-5-yl)propanoic acid is sourced from PubChem (CID 69167928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).