2-(benzhydrylideneamino)-3-(4-chloro-3-fluorophenyl)propanoic acid

C22H17ClFNO2 — CID 146596743

IUPAC2-(benzhydrylideneamino)-3-(4-chloro-3-fluorophenyl)propanoic acid
SMILESO=C(O)C(Cc1ccc(Cl)c(F)c1)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H17ClFNO2/c23-18-12-11-15(13-19(18)24)14-20(22(26)27)25-21(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-13,20H,14H2,(H,26,27)
InChIKeyYAQIKASIZYDWER-UHFFFAOYSA-N
MW381.83 g/mol
LogP5.01
Rot. Bonds6

About 2-(benzhydrylideneamino)-3-(4-chloro-3-fluorophenyl)propanoic acid

2-(benzhydrylideneamino)-3-(4-chloro-3-fluorophenyl)propanoic acid (PubChem CID 146596743) has the molecular formula C22H17ClFNO2 and a molecular weight of 381.83 g/mol. Its IUPAC name is 2-(benzhydrylideneamino)-3-(4-chloro-3-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name2-(benzhydrylideneamino)-3-(4-chloro-3-fluorophenyl)propanoic acid
PubChem CID146596743
Molecular FormulaC22H17ClFNO2
Molecular Weight381.83 g/mol
Exact Mass381.09
IUPAC Name2-(benzhydrylideneamino)-3-(4-chloro-3-fluorophenyl)propanoic acid
SMILESO=C(O)C(Cc1ccc(Cl)c(F)c1)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H17ClFNO2/c23-18-12-11-15(13-19(18)24)14-20(22(26)27)25-21(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-13,20H,14H2,(H,26,27)
InChIKeyYAQIKASIZYDWER-UHFFFAOYSA-N
XLogP5.01
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.83
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

potassium (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]-3-phenylpropanoate
CID 127037388
tert-butyl (2R)-2-[(4-chlorophenyl)methylideneamino]-3-(4-fluorophenyl)-2-methylpropanoate
CID 135054809
Methyl 2-{[(4-chlorophenyl)methylene]amino}-3-phenylpropanoate
CID 2768800
Tert-butyl 2-(benzhydrylideneamino)-3-(4-chlorophenyl)propanoate
CID 21940386
tert-butyl (2S)-2-[(4-chlorophenyl)methylideneamino]-3-(4-fluorophenyl)propanoate
CID 16059080
2-(Benzhydrylideneamino)-3-[4-(4-fluorophenyl)phenyl]propanoic acid
CID 22997499
Ethyl 2-(benzhydrylideneamino)-3-(4-chloro-2-fluorophenyl)propanoate
CID 58222093
4-(3-chloro-2-fluorophenyl)-3-(3-chlorophenyl)-5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylic acid
CID 67031962
methyl 4-(3-chloro-2-fluorophenyl)-3-(3-chlorophenyl)-5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylate
CID 67032104
(2S)-2-(benzhydrylideneamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 87658755
2-(Benzhydrylideneamino)-3-(3,4,5-trifluorophenyl)propanoic acid
CID 87753024
2-[(2E)-2-[4-(4-chlorophenyl)phenyl]-2-hydroxyiminoethyl]-2-fluoro-5-phenylpentanoic acid
CID 87988822

Frequently Asked Questions

What is the IUPAC name of 2-(benzhydrylideneamino)-3-(4-chloro-3-fluorophenyl)propanoic acid?
The IUPAC name of 2-(benzhydrylideneamino)-3-(4-chloro-3-fluorophenyl)propanoic acid (CID 146596743) is 2-(benzhydrylideneamino)-3-(4-chloro-3-fluorophenyl)propanoic acid.
What is the SMILES notation for 2-(benzhydrylideneamino)-3-(4-chloro-3-fluorophenyl)propanoic acid?
The canonical SMILES for 2-(benzhydrylideneamino)-3-(4-chloro-3-fluorophenyl)propanoic acid is O=C(O)C(Cc1ccc(Cl)c(F)c1)N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-(benzhydrylideneamino)-3-(4-chloro-3-fluorophenyl)propanoic acid?
The InChIKey is YAQIKASIZYDWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFNO2/c23-18-12-11-15(13-19(18)24)14-20(22(26)27)25-21(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-13,20H,14H2,(H,26,27).
What are the key properties of 2-(benzhydrylideneamino)-3-(4-chloro-3-fluorophenyl)propanoic acid?
2-(benzhydrylideneamino)-3-(4-chloro-3-fluorophenyl)propanoic acid has a molecular weight of 381.83 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzhydrylideneamino)-3-(4-chloro-3-fluorophenyl)propanoic acid is sourced from PubChem (CID 146596743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).