methyl 4-[(E)-3-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylamino]-2-(2-fluorophenyl)-3-oxoprop-1-enyl]benzoate

C31H26FN3O4 — CID 25265171

IUPACmethyl 4-[(E)-3-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylamino]-2-(2-fluorophenyl)-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C(/C(=O)NCc2ccc(C(=O)Nc3ccccc3N)cc2)c2ccccc2F)cc1
InChIInChI=1S/C31H26FN3O4/c1-39-31(38)23-16-10-20(11-17-23)18-25(24-6-2-3-7-26(24)32)30(37)34-19-21-12-14-22(15-13-21)29(36)35-28-9-5-4-8-27(28)33/h2-18H,19,33H2,1H3,(H,34,37)(H,35,36)/b25-18+
InChIKeyVTDYHPDBZLUHAW-XIEYBQDHSA-N
MW523.56 g/mol
LogP5.30
Rot. Bonds8

About methyl 4-[(E)-3-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylamino]-2-(2-fluorophenyl)-3-oxoprop-1-enyl]benzoate

methyl 4-[(E)-3-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylamino]-2-(2-fluorophenyl)-3-oxoprop-1-enyl]benzoate (PubChem CID 25265171) has the molecular formula C31H26FN3O4 and a molecular weight of 523.56 g/mol. Its IUPAC name is methyl 4-[(E)-3-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylamino]-2-(2-fluorophenyl)-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-3-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylamino]-2-(2-fluorophenyl)-3-oxoprop-1-enyl]benzoate
PubChem CID25265171
Molecular FormulaC31H26FN3O4
Molecular Weight523.56 g/mol
Exact Mass523.19
IUPAC Namemethyl 4-[(E)-3-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylamino]-2-(2-fluorophenyl)-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C(/C(=O)NCc2ccc(C(=O)Nc3ccccc3N)cc2)c2ccccc2F)cc1
InChIInChI=1S/C31H26FN3O4/c1-39-31(38)23-16-10-20(11-17-23)18-25(24-6-2-3-7-26(24)32)30(37)34-19-21-12-14-22(15-13-21)29(36)35-28-9-5-4-8-27(28)33/h2-18H,19,33H2,1H3,(H,34,37)(H,35,36)/b25-18+
InChIKeyVTDYHPDBZLUHAW-XIEYBQDHSA-N
XLogP5.30
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.56
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze methyl 4-[(E)-3-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylamino]-2-(2-fluorophenyl)-3-oxoprop-1-enyl]benzoate with MolForge

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Related Compounds

N-(2-aminophenyl)-4-[[[(E)-2-(4-methylphenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]methyl]benzamide
CID 25265023
N-(2-aminophenyl)-4-[3-(benzylamino)-2-(4-fluorophenyl)-3-oxo-1-tritioprop-1-enyl]benzamide
CID 87445597
N-(2-aminophenyl)-4-[[[(E)-3-(4-fluoro-3-methylphenyl)-2-(4-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide
CID 59475036
N-(2-aminophenyl)-4-[(Z)-2-(2-chlorophenyl)-3-(cyclopropylamino)-3-oxoprop-1-enyl]benzamide
CID 68769130
N-(2-aminophenyl)-4-[[(2-phenylacetyl)amino]methyl]benzamide
CID 11348920
methyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate;pyridine
CID 174424077
N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-2-nitrobenzamide
CID 15895800
N-(2-aminophenyl)-4-[[(2-benzamidoacetyl)amino]methyl]benzamide
CID 141261205
N-(2-aminophenyl)-4-methylbenzamide;(E)-2-(4-fluorophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 143788229
N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-4-[(2-methoxybenzoyl)amino]-1H-pyrazole-5-carboxamide
CID 162656980
N-(2-aminophenyl)-4-methylbenzamide;(E)-3-(4-fluorophenyl)-2-phenylprop-2-enamide
CID 143788196
methyl 4-[[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl-[3-(dimethylamino)propyl]carbamoyl]amino]benzoate
CID 58001300

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-3-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylamino]-2-(2-fluorophenyl)-3-oxoprop-1-enyl]benzoate?
The IUPAC name of methyl 4-[(E)-3-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylamino]-2-(2-fluorophenyl)-3-oxoprop-1-enyl]benzoate (CID 25265171) is methyl 4-[(E)-3-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylamino]-2-(2-fluorophenyl)-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-3-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylamino]-2-(2-fluorophenyl)-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[(E)-3-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylamino]-2-(2-fluorophenyl)-3-oxoprop-1-enyl]benzoate is COC(=O)c1ccc(/C=C(/C(=O)NCc2ccc(C(=O)Nc3ccccc3N)cc2)c2ccccc2F)cc1.
What is the InChIKey of methyl 4-[(E)-3-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylamino]-2-(2-fluorophenyl)-3-oxoprop-1-enyl]benzoate?
The InChIKey is VTDYHPDBZLUHAW-XIEYBQDHSA-N. The full InChI is InChI=1S/C31H26FN3O4/c1-39-31(38)23-16-10-20(11-17-23)18-25(24-6-2-3-7-26(24)32)30(37)34-19-21-12-14-22(15-13-21)29(36)35-28-9-5-4-8-27(28)33/h2-18H,19,33H2,1H3,(H,34,37)(H,35,36)/b25-18+.
What are the key properties of methyl 4-[(E)-3-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylamino]-2-(2-fluorophenyl)-3-oxoprop-1-enyl]benzoate?
methyl 4-[(E)-3-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylamino]-2-(2-fluorophenyl)-3-oxoprop-1-enyl]benzoate has a molecular weight of 523.56 g/mol, XLogP of 5.30, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-3-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylamino]-2-(2-fluorophenyl)-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 25265171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).