5-[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-phenylmethoxybenzoic acid

C25H20N2O4 — CID 126061920

IUPAC5-[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-phenylmethoxybenzoic acid
SMILESN#C/C(=C/c1ccc(OCc2ccccc2)c(C(=O)O)c1)C(=O)NCc1ccccc1
InChIInChI=1S/C25H20N2O4/c26-15-21(24(28)27-16-18-7-3-1-4-8-18)13-20-11-12-23(22(14-20)25(29)30)31-17-19-9-5-2-6-10-19/h1-14H,16-17H2,(H,27,28)(H,29,30)/b21-13-
InChIKeyJBEXCJVDRTVGKL-BKUYFWCQSA-N
MW412.45 g/mol
LogP4.19
Rot. Bonds8

About 5-[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-phenylmethoxybenzoic acid

5-[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-phenylmethoxybenzoic acid (PubChem CID 126061920) has the molecular formula C25H20N2O4 and a molecular weight of 412.45 g/mol. Its IUPAC name is 5-[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-phenylmethoxybenzoic acid.

Molecular Properties

Compound Name5-[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-phenylmethoxybenzoic acid
PubChem CID126061920
Molecular FormulaC25H20N2O4
Molecular Weight412.45 g/mol
Exact Mass412.14
IUPAC Name5-[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-phenylmethoxybenzoic acid
SMILESN#C/C(=C/c1ccc(OCc2ccccc2)c(C(=O)O)c1)C(=O)NCc1ccccc1
InChIInChI=1S/C25H20N2O4/c26-15-21(24(28)27-16-18-7-3-1-4-8-18)13-20-11-12-23(22(14-20)25(29)30)31-17-19-9-5-2-6-10-19/h1-14H,16-17H2,(H,27,28)(H,29,30)/b21-13-
InChIKeyJBEXCJVDRTVGKL-BKUYFWCQSA-N
XLogP4.19
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(Z)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2-phenylmethoxybenzoic acid
CID 126054711
5-[(Z)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-phenylmethoxybenzoic acid
CID 1278488
(E)-3-(3-bromo-4-phenylmethoxyphenyl)-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 94689484
(E)-N-benzyl-2-cyano-3-(4-ethoxy-3-iodophenyl)prop-2-enamide
CID 6526761
(E)-N-benzyl-2-cyano-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 31389237
4-[[4-[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
CID 7476837
3-[[4-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
CID 1334928
(E)-N-benzyl-3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enamide
CID 21207083
(E)-3-(4-anilinophenyl)-N-benzyl-2-cyanoprop-2-enamide
CID 9045300
(E)-N-benzyl-3-(3-bromo-4-fluorophenyl)-2-cyanoprop-2-enamide
CID 7515560
N-benzyl-3-(2-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-cyanoprop-2-enamide
CID 4318535
N-benzyl-2-cyano-3-(4-phenylphenyl)prop-2-enamide
CID 5014584

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-phenylmethoxybenzoic acid?
The IUPAC name of 5-[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-phenylmethoxybenzoic acid (CID 126061920) is 5-[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-phenylmethoxybenzoic acid.
What is the SMILES notation for 5-[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-phenylmethoxybenzoic acid?
The canonical SMILES for 5-[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-phenylmethoxybenzoic acid is N#C/C(=C/c1ccc(OCc2ccccc2)c(C(=O)O)c1)C(=O)NCc1ccccc1.
What is the InChIKey of 5-[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-phenylmethoxybenzoic acid?
The InChIKey is JBEXCJVDRTVGKL-BKUYFWCQSA-N. The full InChI is InChI=1S/C25H20N2O4/c26-15-21(24(28)27-16-18-7-3-1-4-8-18)13-20-11-12-23(22(14-20)25(29)30)31-17-19-9-5-2-6-10-19/h1-14H,16-17H2,(H,27,28)(H,29,30)/b21-13-.
What are the key properties of 5-[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-phenylmethoxybenzoic acid?
5-[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-phenylmethoxybenzoic acid has a molecular weight of 412.45 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-phenylmethoxybenzoic acid is sourced from PubChem (CID 126061920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).