4-[(E)-3-[3-[[(E)-3-(4-carboxyphenyl)-2-cyanoprop-2-enoyl]amino]propylamino]-2-cyano-3-oxoprop-1-enyl]benzoic acid

C25H20N4O6 — CID 11340416

IUPAC4-[(E)-3-[3-[[(E)-3-(4-carboxyphenyl)-2-cyanoprop-2-enoyl]amino]propylamino]-2-cyano-3-oxoprop-1-enyl]benzoic acid
SMILESN#C/C(=C\c1ccc(C(=O)O)cc1)C(=O)NCCCNC(=O)/C(C#N)=C/c1ccc(C(=O)O)cc1
InChIInChI=1S/C25H20N4O6/c26-14-20(12-16-2-6-18(7-3-16)24(32)33)22(30)28-10-1-11-29-23(31)21(15-27)13-17-4-8-19(9-5-17)25(34)35/h2-9,12-13H,1,10-11H2,(H,28,30)(H,29,31)(H,32,33)(H,34,35)/b20-12+,21-13+
InChIKeySGZOAEDQFHZHFU-ZIOPAAQOSA-N
MW472.46 g/mol
LogP2.22
Rot. Bonds10

About 4-[(E)-3-[3-[[(E)-3-(4-carboxyphenyl)-2-cyanoprop-2-enoyl]amino]propylamino]-2-cyano-3-oxoprop-1-enyl]benzoic acid

4-[(E)-3-[3-[[(E)-3-(4-carboxyphenyl)-2-cyanoprop-2-enoyl]amino]propylamino]-2-cyano-3-oxoprop-1-enyl]benzoic acid (PubChem CID 11340416) has the molecular formula C25H20N4O6 and a molecular weight of 472.46 g/mol. Its IUPAC name is 4-[(E)-3-[3-[[(E)-3-(4-carboxyphenyl)-2-cyanoprop-2-enoyl]amino]propylamino]-2-cyano-3-oxoprop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-3-[3-[[(E)-3-(4-carboxyphenyl)-2-cyanoprop-2-enoyl]amino]propylamino]-2-cyano-3-oxoprop-1-enyl]benzoic acid
PubChem CID11340416
Molecular FormulaC25H20N4O6
Molecular Weight472.46 g/mol
Exact Mass472.14
IUPAC Name4-[(E)-3-[3-[[(E)-3-(4-carboxyphenyl)-2-cyanoprop-2-enoyl]amino]propylamino]-2-cyano-3-oxoprop-1-enyl]benzoic acid
SMILESN#C/C(=C\c1ccc(C(=O)O)cc1)C(=O)NCCCNC(=O)/C(C#N)=C/c1ccc(C(=O)O)cc1
InChIInChI=1S/C25H20N4O6/c26-14-20(12-16-2-6-18(7-3-16)24(32)33)22(30)28-10-1-11-29-23(31)21(15-27)13-17-4-8-19(9-5-17)25(34)35/h2-9,12-13H,1,10-11H2,(H,28,30)(H,29,31)(H,32,33)(H,34,35)/b20-12+,21-13+
InChIKeySGZOAEDQFHZHFU-ZIOPAAQOSA-N
XLogP2.22
TPSA180.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.46
LogP ≤ 52.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-butyl-3-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 2688873
(E)-2-cyano-N-[3-[[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]propyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide;ethane
CID 143049818
3-(4-tert-butylphenyl)-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 3749505
(Z)-3-(4-bromophenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126240561
(Z)-2-cyano-3-phenyl-N-propylprop-2-enamide
CID 177400804
(E)-N-butyl-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 7745635
2-cyano-N-(3-methoxypropyl)-3-(4-methylphenyl)prop-2-enamide
CID 4549023
4-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]benzoic acid
CID 957163
4-[[(Z)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]amino]benzoic acid
CID 2094514
N-butyl-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enamide
CID 4806187
(E)-2-cyano-3-(4-cyanophenyl)-N-(3-methoxypropyl)prop-2-enamide
CID 6214109
methyl 4-[2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]benzoate
CID 2892674

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[3-[[(E)-3-(4-carboxyphenyl)-2-cyanoprop-2-enoyl]amino]propylamino]-2-cyano-3-oxoprop-1-enyl]benzoic acid?
The IUPAC name of 4-[(E)-3-[3-[[(E)-3-(4-carboxyphenyl)-2-cyanoprop-2-enoyl]amino]propylamino]-2-cyano-3-oxoprop-1-enyl]benzoic acid (CID 11340416) is 4-[(E)-3-[3-[[(E)-3-(4-carboxyphenyl)-2-cyanoprop-2-enoyl]amino]propylamino]-2-cyano-3-oxoprop-1-enyl]benzoic acid.
What is the SMILES notation for 4-[(E)-3-[3-[[(E)-3-(4-carboxyphenyl)-2-cyanoprop-2-enoyl]amino]propylamino]-2-cyano-3-oxoprop-1-enyl]benzoic acid?
The canonical SMILES for 4-[(E)-3-[3-[[(E)-3-(4-carboxyphenyl)-2-cyanoprop-2-enoyl]amino]propylamino]-2-cyano-3-oxoprop-1-enyl]benzoic acid is N#C/C(=C\c1ccc(C(=O)O)cc1)C(=O)NCCCNC(=O)/C(C#N)=C/c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(E)-3-[3-[[(E)-3-(4-carboxyphenyl)-2-cyanoprop-2-enoyl]amino]propylamino]-2-cyano-3-oxoprop-1-enyl]benzoic acid?
The InChIKey is SGZOAEDQFHZHFU-ZIOPAAQOSA-N. The full InChI is InChI=1S/C25H20N4O6/c26-14-20(12-16-2-6-18(7-3-16)24(32)33)22(30)28-10-1-11-29-23(31)21(15-27)13-17-4-8-19(9-5-17)25(34)35/h2-9,12-13H,1,10-11H2,(H,28,30)(H,29,31)(H,32,33)(H,34,35)/b20-12+,21-13+.
What are the key properties of 4-[(E)-3-[3-[[(E)-3-(4-carboxyphenyl)-2-cyanoprop-2-enoyl]amino]propylamino]-2-cyano-3-oxoprop-1-enyl]benzoic acid?
4-[(E)-3-[3-[[(E)-3-(4-carboxyphenyl)-2-cyanoprop-2-enoyl]amino]propylamino]-2-cyano-3-oxoprop-1-enyl]benzoic acid has a molecular weight of 472.46 g/mol, XLogP of 2.22, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[3-[[(E)-3-(4-carboxyphenyl)-2-cyanoprop-2-enoyl]amino]propylamino]-2-cyano-3-oxoprop-1-enyl]benzoic acid is sourced from PubChem (CID 11340416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).