[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 3-aminobenzoate

C27H22ClNO2 — CID 51341065

IUPAC[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 3-aminobenzoate
SMILESCc1ccc(C(OC(=O)c2cccc(N)c2)(c2ccccc2)c2ccccc2Cl)cc1
InChIInChI=1S/C27H22ClNO2/c1-19-14-16-22(17-15-19)27(21-9-3-2-4-10-21,24-12-5-6-13-25(24)28)31-26(30)20-8-7-11-23(29)18-20/h2-18H,29H2,1H3
InChIKeyZIYSMXIOWVAYGA-UHFFFAOYSA-N
MW427.93 g/mol
LogP6.38
Rot. Bonds5

About [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 3-aminobenzoate

[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 3-aminobenzoate (PubChem CID 51341065) has the molecular formula C27H22ClNO2 and a molecular weight of 427.93 g/mol. Its IUPAC name is [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 3-aminobenzoate.

Molecular Properties

Compound Name[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 3-aminobenzoate
PubChem CID51341065
Molecular FormulaC27H22ClNO2
Molecular Weight427.93 g/mol
Exact Mass427.13
IUPAC Name[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 3-aminobenzoate
SMILESCc1ccc(C(OC(=O)c2cccc(N)c2)(c2ccccc2)c2ccccc2Cl)cc1
InChIInChI=1S/C27H22ClNO2/c1-19-14-16-22(17-15-19)27(21-9-3-2-4-10-21,24-12-5-6-13-25(24)28)31-26(30)20-8-7-11-23(29)18-20/h2-18H,29H2,1H3
InChIKeyZIYSMXIOWVAYGA-UHFFFAOYSA-N
XLogP6.38
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.93
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 2-aminopropanoate
CID 21037585
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] heptanoate
CID 59409015
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2R)-2-amino-3-[(2-chlorophenyl)-diphenylmethyl]sulfanylpropanoate
CID 51341078
5-O-tert-butyl 1-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2S)-2-aminopentanedioate
CID 51341083
1-O-tert-butyl 5-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 2-aminopentanedioate;phosphane
CID 162076373
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate
CID 51341072
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 168737401
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2S)-2-amino-3-(1-tritylimidazol-4-yl)propanoate
CID 51341091
[(2-chlorophenyl)-diphenylmethyl] 2-cyanoacetate
CID 57465007
(2S)-1-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethoxy]-3-methylbutan-2-amine
CID 51341320
1-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 4-O-(9H-fluoren-9-ylmethyl) (2S)-2-[(2S)-butan-2-yl]butanedioate
CID 164960010
3-aminobenzoic acid;prop-1-yne
CID 88718779

Frequently Asked Questions

What is the IUPAC name of [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 3-aminobenzoate?
The IUPAC name of [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 3-aminobenzoate (CID 51341065) is [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 3-aminobenzoate.
What is the SMILES notation for [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 3-aminobenzoate?
The canonical SMILES for [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 3-aminobenzoate is Cc1ccc(C(OC(=O)c2cccc(N)c2)(c2ccccc2)c2ccccc2Cl)cc1.
What is the InChIKey of [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 3-aminobenzoate?
The InChIKey is ZIYSMXIOWVAYGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClNO2/c1-19-14-16-22(17-15-19)27(21-9-3-2-4-10-21,24-12-5-6-13-25(24)28)31-26(30)20-8-7-11-23(29)18-20/h2-18H,29H2,1H3.
What are the key properties of [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 3-aminobenzoate?
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 3-aminobenzoate has a molecular weight of 427.93 g/mol, XLogP of 6.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 3-aminobenzoate is sourced from PubChem (CID 51341065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).