2-(benzhydrylideneamino)-5-(4-chloro-2-methylphenyl)pentanoic acid

C25H24ClNO2 — CID 174512947

IUPAC2-(benzhydrylideneamino)-5-(4-chloro-2-methylphenyl)pentanoic acid
SMILESCc1cc(Cl)ccc1CCCC(N=C(c1ccccc1)c1ccccc1)C(=O)O
InChIInChI=1S/C25H24ClNO2/c1-18-17-22(26)16-15-19(18)13-8-14-23(25(28)29)27-24(20-9-4-2-5-10-20)21-11-6-3-7-12-21/h2-7,9-12,15-17,23H,8,13-14H2,1H3,(H,28,29)
InChIKeyJIRSGLGFILVXAO-UHFFFAOYSA-N
MW405.93 g/mol
LogP5.96
Rot. Bonds8

About 2-(benzhydrylideneamino)-5-(4-chloro-2-methylphenyl)pentanoic acid

2-(benzhydrylideneamino)-5-(4-chloro-2-methylphenyl)pentanoic acid (PubChem CID 174512947) has the molecular formula C25H24ClNO2 and a molecular weight of 405.93 g/mol. Its IUPAC name is 2-(benzhydrylideneamino)-5-(4-chloro-2-methylphenyl)pentanoic acid.

Molecular Properties

Compound Name2-(benzhydrylideneamino)-5-(4-chloro-2-methylphenyl)pentanoic acid
PubChem CID174512947
Molecular FormulaC25H24ClNO2
Molecular Weight405.93 g/mol
Exact Mass405.15
IUPAC Name2-(benzhydrylideneamino)-5-(4-chloro-2-methylphenyl)pentanoic acid
SMILESCc1cc(Cl)ccc1CCCC(N=C(c1ccccc1)c1ccccc1)C(=O)O
InChIInChI=1S/C25H24ClNO2/c1-18-17-22(26)16-15-19(18)13-8-14-23(25(28)29)27-24(20-9-4-2-5-10-20)21-11-6-3-7-12-21/h2-7,9-12,15-17,23H,8,13-14H2,1H3,(H,28,29)
InChIKeyJIRSGLGFILVXAO-UHFFFAOYSA-N
XLogP5.96
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.93
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(benzhydrylideneamino)-5-(4-chloro-2-methylphenyl)pentanoic acid?
The IUPAC name of 2-(benzhydrylideneamino)-5-(4-chloro-2-methylphenyl)pentanoic acid (CID 174512947) is 2-(benzhydrylideneamino)-5-(4-chloro-2-methylphenyl)pentanoic acid.
What is the SMILES notation for 2-(benzhydrylideneamino)-5-(4-chloro-2-methylphenyl)pentanoic acid?
The canonical SMILES for 2-(benzhydrylideneamino)-5-(4-chloro-2-methylphenyl)pentanoic acid is Cc1cc(Cl)ccc1CCCC(N=C(c1ccccc1)c1ccccc1)C(=O)O.
What is the InChIKey of 2-(benzhydrylideneamino)-5-(4-chloro-2-methylphenyl)pentanoic acid?
The InChIKey is JIRSGLGFILVXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClNO2/c1-18-17-22(26)16-15-19(18)13-8-14-23(25(28)29)27-24(20-9-4-2-5-10-20)21-11-6-3-7-12-21/h2-7,9-12,15-17,23H,8,13-14H2,1H3,(H,28,29).
What are the key properties of 2-(benzhydrylideneamino)-5-(4-chloro-2-methylphenyl)pentanoic acid?
2-(benzhydrylideneamino)-5-(4-chloro-2-methylphenyl)pentanoic acid has a molecular weight of 405.93 g/mol, XLogP of 5.96, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzhydrylideneamino)-5-(4-chloro-2-methylphenyl)pentanoic acid is sourced from PubChem (CID 174512947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).