(E)-4-[4-[1-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]-1-(4-cyanophenyl)ethyl]anilino]-4-oxobut-2-enoic acid

C29H23N3O6 — CID 155460120

IUPAC(E)-4-[4-[1-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]-1-(4-cyanophenyl)ethyl]anilino]-4-oxobut-2-enoic acid
SMILESCC(c1ccc(C#N)cc1)(c1ccc(NC(=O)/C=C/C(=O)O)cc1)c1ccc(NC(=O)/C=C/C(=O)O)cc1
InChIInChI=1S/C29H23N3O6/c1-29(20-4-2-19(18-30)3-5-20,21-6-10-23(11-7-21)31-25(33)14-16-27(35)36)22-8-12-24(13-9-22)32-26(34)15-17-28(37)38/h2-17H,1H3,(H,31,33)(H,32,34)(H,35,36)(H,37,38)/b16-14+,17-15+
InChIKeyZFDPJFWPOGHLNK-YXLFCKQPSA-N
MW509.52 g/mol
LogP4.07
Rot. Bonds9

About (E)-4-[4-[1-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]-1-(4-cyanophenyl)ethyl]anilino]-4-oxobut-2-enoic acid

(E)-4-[4-[1-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]-1-(4-cyanophenyl)ethyl]anilino]-4-oxobut-2-enoic acid (PubChem CID 155460120) has the molecular formula C29H23N3O6 and a molecular weight of 509.52 g/mol. Its IUPAC name is (E)-4-[4-[1-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]-1-(4-cyanophenyl)ethyl]anilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[4-[1-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]-1-(4-cyanophenyl)ethyl]anilino]-4-oxobut-2-enoic acid
PubChem CID155460120
Molecular FormulaC29H23N3O6
Molecular Weight509.52 g/mol
Exact Mass509.16
IUPAC Name(E)-4-[4-[1-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]-1-(4-cyanophenyl)ethyl]anilino]-4-oxobut-2-enoic acid
SMILESCC(c1ccc(C#N)cc1)(c1ccc(NC(=O)/C=C/C(=O)O)cc1)c1ccc(NC(=O)/C=C/C(=O)O)cc1
InChIInChI=1S/C29H23N3O6/c1-29(20-4-2-19(18-30)3-5-20,21-6-10-23(11-7-21)31-25(33)14-16-27(35)36)22-8-12-24(13-9-22)32-26(34)15-17-28(37)38/h2-17H,1H3,(H,31,33)(H,32,34)(H,35,36)(H,37,38)/b16-14+,17-15+
InChIKeyZFDPJFWPOGHLNK-YXLFCKQPSA-N
XLogP4.07
TPSA156.59 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.52
LogP ≤ 54.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

4-[4-(tert-butylcarbamoyl)anilino]-4-oxobut-2-enoic acid
CID 53407470
(Z)-4-oxo-4-(4-selenocyanatoanilino)but-2-enoic acid
CID 118736418
N-(4-cyanophenyl)-2,2-dimethylpropanamide
CID 4927441
(E)-N-(4-cyanophenyl)-3-(4-methylphenyl)prop-2-enamide
CID 917674
(Z)-4-[4-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]sulfonylanilino]-4-oxobut-2-enoic acid
CID 92856125
cobalt;(Z)-4-(4-hydroxyanilino)-4-oxobut-2-enoic acid
CID 67574152
(Z)-4-oxo-4-(4-sulfanylanilino)but-2-enoic acid
CID 70007709
N-(4-cyanophenyl)-2,2-difluoropropanamide
CID 142563454
(Z)-4-anilino-4-oxobut-2-enoic acid;lanthanum
CID 175590215
(Z)-4-oxo-4-(4-prop-2-ynoxyanilino)but-2-enoic acid
CID 174335661
N,N'-bis(4-cyanophenyl)pentanediamide
CID 730657
N'-tert-butyl-N-(4-cyanophenyl)oxamide
CID 108506832

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-[1-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]-1-(4-cyanophenyl)ethyl]anilino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[4-[1-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]-1-(4-cyanophenyl)ethyl]anilino]-4-oxobut-2-enoic acid (CID 155460120) is (E)-4-[4-[1-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]-1-(4-cyanophenyl)ethyl]anilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[4-[1-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]-1-(4-cyanophenyl)ethyl]anilino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[4-[1-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]-1-(4-cyanophenyl)ethyl]anilino]-4-oxobut-2-enoic acid is CC(c1ccc(C#N)cc1)(c1ccc(NC(=O)/C=C/C(=O)O)cc1)c1ccc(NC(=O)/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-4-[4-[1-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]-1-(4-cyanophenyl)ethyl]anilino]-4-oxobut-2-enoic acid?
The InChIKey is ZFDPJFWPOGHLNK-YXLFCKQPSA-N. The full InChI is InChI=1S/C29H23N3O6/c1-29(20-4-2-19(18-30)3-5-20,21-6-10-23(11-7-21)31-25(33)14-16-27(35)36)22-8-12-24(13-9-22)32-26(34)15-17-28(37)38/h2-17H,1H3,(H,31,33)(H,32,34)(H,35,36)(H,37,38)/b16-14+,17-15+.
What are the key properties of (E)-4-[4-[1-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]-1-(4-cyanophenyl)ethyl]anilino]-4-oxobut-2-enoic acid?
(E)-4-[4-[1-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]-1-(4-cyanophenyl)ethyl]anilino]-4-oxobut-2-enoic acid has a molecular weight of 509.52 g/mol, XLogP of 4.07, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-[1-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]-1-(4-cyanophenyl)ethyl]anilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 155460120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).