(E)-4-[2-[(4-methoxyphenyl)carbamoyl]anilino]-4-oxobut-2-enoic acid

C18H16N2O5 — CID 851884

IUPAC(E)-4-[2-[(4-methoxyphenyl)carbamoyl]anilino]-4-oxobut-2-enoic acid
SMILESCOc1ccc(NC(=O)c2ccccc2NC(=O)/C=C/C(=O)O)cc1
InChIInChI=1S/C18H16N2O5/c1-25-13-8-6-12(7-9-13)19-18(24)14-4-2-3-5-15(14)20-16(21)10-11-17(22)23/h2-11H,1H3,(H,19,24)(H,20,21)(H,22,23)/b11-10+
InChIKeyKZPCYCWVQIWNAN-ZHACJKMWSA-N
MW340.34 g/mol
LogP2.53
Rot. Bonds6

About (E)-4-[2-[(4-methoxyphenyl)carbamoyl]anilino]-4-oxobut-2-enoic acid

(E)-4-[2-[(4-methoxyphenyl)carbamoyl]anilino]-4-oxobut-2-enoic acid (PubChem CID 851884) has the molecular formula C18H16N2O5 and a molecular weight of 340.34 g/mol. Its IUPAC name is (E)-4-[2-[(4-methoxyphenyl)carbamoyl]anilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[2-[(4-methoxyphenyl)carbamoyl]anilino]-4-oxobut-2-enoic acid
PubChem CID851884
Molecular FormulaC18H16N2O5
Molecular Weight340.34 g/mol
Exact Mass340.11
IUPAC Name(E)-4-[2-[(4-methoxyphenyl)carbamoyl]anilino]-4-oxobut-2-enoic acid
SMILESCOc1ccc(NC(=O)c2ccccc2NC(=O)/C=C/C(=O)O)cc1
InChIInChI=1S/C18H16N2O5/c1-25-13-8-6-12(7-9-13)19-18(24)14-4-2-3-5-15(14)20-16(21)10-11-17(22)23/h2-11H,1H3,(H,19,24)(H,20,21)(H,22,23)/b11-10+
InChIKeyKZPCYCWVQIWNAN-ZHACJKMWSA-N
XLogP2.53
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4-(2-acetylanilino)-4-oxobut-2-enoic acid
CID 6364927
N-(4-methoxyphenyl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide
CID 6020571
2-[(4-fluorobenzoyl)amino]-N-(4-methoxyphenyl)benzamide
CID 2227245
N-(4-fluorophenyl)-2-[(4-methoxybenzoyl)amino]benzamide
CID 1307045
2-[(2-anilino-2-oxoethyl)amino]-N-(4-methoxyphenyl)benzamide
CID 9105493
2-[[2-[[2-(4-methoxyanilino)-2-oxoethyl]-methylamino]acetyl]amino]-N-phenylbenzamide
CID 2658446
N-[2-[(4-methoxyphenyl)carbamoyl]phenyl]furan-2-carboxamide
CID 722971
N-(4-ethoxyphenyl)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]benzamide
CID 17227107
N-(4-methoxyphenyl)-2-[[2-(2-methoxyphenyl)acetyl]amino]benzamide
CID 2975281
cis-(1R,2S)-2-[[2-[(4-methoxyphenyl)carbamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 982067
4-oxo-4-(2-prop-1-en-2-ylanilino)but-2-enoic acid
CID 54218562
(Z)-4-[2-[(Z)-but-2-en-2-yl]anilino]-4-oxobut-2-enoic acid
CID 70492143

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-[(4-methoxyphenyl)carbamoyl]anilino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[2-[(4-methoxyphenyl)carbamoyl]anilino]-4-oxobut-2-enoic acid (CID 851884) is (E)-4-[2-[(4-methoxyphenyl)carbamoyl]anilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[2-[(4-methoxyphenyl)carbamoyl]anilino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[2-[(4-methoxyphenyl)carbamoyl]anilino]-4-oxobut-2-enoic acid is COc1ccc(NC(=O)c2ccccc2NC(=O)/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-4-[2-[(4-methoxyphenyl)carbamoyl]anilino]-4-oxobut-2-enoic acid?
The InChIKey is KZPCYCWVQIWNAN-ZHACJKMWSA-N. The full InChI is InChI=1S/C18H16N2O5/c1-25-13-8-6-12(7-9-13)19-18(24)14-4-2-3-5-15(14)20-16(21)10-11-17(22)23/h2-11H,1H3,(H,19,24)(H,20,21)(H,22,23)/b11-10+.
What are the key properties of (E)-4-[2-[(4-methoxyphenyl)carbamoyl]anilino]-4-oxobut-2-enoic acid?
(E)-4-[2-[(4-methoxyphenyl)carbamoyl]anilino]-4-oxobut-2-enoic acid has a molecular weight of 340.34 g/mol, XLogP of 2.53, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-[(4-methoxyphenyl)carbamoyl]anilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 851884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).