4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-3-methylbenzoic acid

C24H24ClNO3 — CID 10092953

IUPAC4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1-c1ccc(CCNC[C@H](O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C24H24ClNO3/c1-16-13-20(24(28)29)9-10-22(16)18-7-5-17(6-8-18)11-12-26-15-23(27)19-3-2-4-21(25)14-19/h2-10,13-14,23,26-27H,11-12,15H2,1H3,(H,28,29)/t23-/m0/s1
InChIKeyFLWXLMCWOAPBNP-QHCPKHFHSA-N
MW409.91 g/mol
LogP4.88
Rot. Bonds8

About 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-3-methylbenzoic acid

4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-3-methylbenzoic acid (PubChem CID 10092953) has the molecular formula C24H24ClNO3 and a molecular weight of 409.91 g/mol. Its IUPAC name is 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-3-methylbenzoic acid
PubChem CID10092953
Molecular FormulaC24H24ClNO3
Molecular Weight409.91 g/mol
Exact Mass409.14
IUPAC Name4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1-c1ccc(CCNC[C@H](O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C24H24ClNO3/c1-16-13-20(24(28)29)9-10-22(16)18-7-5-17(6-8-18)11-12-26-15-23(27)19-3-2-4-21(25)14-19/h2-10,13-14,23,26-27H,11-12,15H2,1H3,(H,28,29)/t23-/m0/s1
InChIKeyFLWXLMCWOAPBNP-QHCPKHFHSA-N
XLogP4.88
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.91
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-3-methylbenzoic acid?
The IUPAC name of 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-3-methylbenzoic acid (CID 10092953) is 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-3-methylbenzoic acid?
The canonical SMILES for 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1-c1ccc(CCNC[C@H](O)c2cccc(Cl)c2)cc1.
What is the InChIKey of 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-3-methylbenzoic acid?
The InChIKey is FLWXLMCWOAPBNP-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H24ClNO3/c1-16-13-20(24(28)29)9-10-22(16)18-7-5-17(6-8-18)11-12-26-15-23(27)19-3-2-4-21(25)14-19/h2-10,13-14,23,26-27H,11-12,15H2,1H3,(H,28,29)/t23-/m0/s1.
What are the key properties of 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-3-methylbenzoic acid?
4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-3-methylbenzoic acid has a molecular weight of 409.91 g/mol, XLogP of 4.88, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-3-methylbenzoic acid is sourced from PubChem (CID 10092953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).