4-[2-[2-(3-carboxyprop-2-enoylamino)phenyl]anilino]-4-oxobut-2-enoic acid

C20H16N2O6 — CID 1068901

IUPAC4-[2-[2-(3-carboxyprop-2-enoylamino)phenyl]anilino]-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)Nc1ccccc1-c1ccccc1NC(=O)C=CC(=O)O
InChIInChI=1S/C20H16N2O6/c23-17(9-11-19(25)26)21-15-7-3-1-5-13(15)14-6-2-4-8-16(14)22-18(24)10-12-20(27)28/h1-12H,(H,21,23)(H,22,24)(H,25,26)(H,27,28)
InChIKeyMJBKJMRZCXDVGX-UHFFFAOYSA-N
MW380.36 g/mol
LogP2.51
Rot. Bonds7

About 4-[2-[2-(3-carboxyprop-2-enoylamino)phenyl]anilino]-4-oxobut-2-enoic acid

4-[2-[2-(3-carboxyprop-2-enoylamino)phenyl]anilino]-4-oxobut-2-enoic acid (PubChem CID 1068901) has the molecular formula C20H16N2O6 and a molecular weight of 380.36 g/mol. Its IUPAC name is 4-[2-[2-(3-carboxyprop-2-enoylamino)phenyl]anilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[2-[2-(3-carboxyprop-2-enoylamino)phenyl]anilino]-4-oxobut-2-enoic acid
PubChem CID1068901
Molecular FormulaC20H16N2O6
Molecular Weight380.36 g/mol
Exact Mass380.10
IUPAC Name4-[2-[2-(3-carboxyprop-2-enoylamino)phenyl]anilino]-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)Nc1ccccc1-c1ccccc1NC(=O)C=CC(=O)O
InChIInChI=1S/C20H16N2O6/c23-17(9-11-19(25)26)21-15-7-3-1-5-13(15)14-6-2-4-8-16(14)22-18(24)10-12-20(27)28/h1-12H,(H,21,23)(H,22,24)(H,25,26)(H,27,28)
InChIKeyMJBKJMRZCXDVGX-UHFFFAOYSA-N
XLogP2.51
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-[2-[[(E)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid
CID 717763
(E)-4-oxo-4-(2-thiophen-2-ylanilino)but-2-enoic acid
CID 54868450
(Z)-4-(2-acetylanilino)-4-oxobut-2-enoic acid
CID 6364927
(Z)-4-(9H-fluoren-4-ylamino)-4-oxobut-2-enoic acid
CID 5356052
(E)-4-[2-(dimethylamino)anilino]-4-oxobut-2-enoic acid
CID 60940677
4-oxo-4-(2-sulfoanilino)but-2-enoic acid
CID 54030607
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
(Z)-4-anilino-4-oxobut-2-enoic acid;lanthanum
CID 175590215
(Z)-4-[(3-chloro-9,10-dioxoanthracen-2-yl)amino]-4-oxobut-2-enoic acid
CID 18877481
(E)-4-(2-ethylsulfonylanilino)-4-oxobut-2-enoic acid
CID 54868479
(E)-4-[2-(methoxymethyl)anilino]-4-oxobut-2-enoic acid
CID 54868087

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(3-carboxyprop-2-enoylamino)phenyl]anilino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[2-[2-(3-carboxyprop-2-enoylamino)phenyl]anilino]-4-oxobut-2-enoic acid (CID 1068901) is 4-[2-[2-(3-carboxyprop-2-enoylamino)phenyl]anilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[2-[2-(3-carboxyprop-2-enoylamino)phenyl]anilino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[2-[2-(3-carboxyprop-2-enoylamino)phenyl]anilino]-4-oxobut-2-enoic acid is O=C(O)C=CC(=O)Nc1ccccc1-c1ccccc1NC(=O)C=CC(=O)O.
What is the InChIKey of 4-[2-[2-(3-carboxyprop-2-enoylamino)phenyl]anilino]-4-oxobut-2-enoic acid?
The InChIKey is MJBKJMRZCXDVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O6/c23-17(9-11-19(25)26)21-15-7-3-1-5-13(15)14-6-2-4-8-16(14)22-18(24)10-12-20(27)28/h1-12H,(H,21,23)(H,22,24)(H,25,26)(H,27,28).
What are the key properties of 4-[2-[2-(3-carboxyprop-2-enoylamino)phenyl]anilino]-4-oxobut-2-enoic acid?
4-[2-[2-(3-carboxyprop-2-enoylamino)phenyl]anilino]-4-oxobut-2-enoic acid has a molecular weight of 380.36 g/mol, XLogP of 2.51, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(3-carboxyprop-2-enoylamino)phenyl]anilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 1068901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).