(Z)-4-oxo-4-[4-[(E)-3-phenylprop-2-enoyl]anilino]but-2-enoic acid

C19H15NO4 — CID 11099271

IUPAC(Z)-4-oxo-4-[4-[(E)-3-phenylprop-2-enoyl]anilino]but-2-enoic acid
SMILESO=C(O)/C=C\C(=O)Nc1ccc(C(=O)/C=C/c2ccccc2)cc1
InChIInChI=1S/C19H15NO4/c21-17(11-6-14-4-2-1-3-5-14)15-7-9-16(10-8-15)20-18(22)12-13-19(23)24/h1-13H,(H,20,22)(H,23,24)/b11-6+,13-12-
InChIKeyCUMGWSWYVRSKEY-SJYPEPLSSA-N
MW321.33 g/mol
LogP3.16
Rot. Bonds6

About (Z)-4-oxo-4-[4-[(E)-3-phenylprop-2-enoyl]anilino]but-2-enoic acid

(Z)-4-oxo-4-[4-[(E)-3-phenylprop-2-enoyl]anilino]but-2-enoic acid (PubChem CID 11099271) has the molecular formula C19H15NO4 and a molecular weight of 321.33 g/mol. Its IUPAC name is (Z)-4-oxo-4-[4-[(E)-3-phenylprop-2-enoyl]anilino]but-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-oxo-4-[4-[(E)-3-phenylprop-2-enoyl]anilino]but-2-enoic acid
PubChem CID11099271
Molecular FormulaC19H15NO4
Molecular Weight321.33 g/mol
Exact Mass321.10
IUPAC Name(Z)-4-oxo-4-[4-[(E)-3-phenylprop-2-enoyl]anilino]but-2-enoic acid
SMILESO=C(O)/C=C\C(=O)Nc1ccc(C(=O)/C=C/c2ccccc2)cc1
InChIInChI=1S/C19H15NO4/c21-17(11-6-14-4-2-1-3-5-14)15-7-9-16(10-8-15)20-18(22)12-13-19(23)24/h1-13H,(H,20,22)(H,23,24)/b11-6+,13-12-
InChIKeyCUMGWSWYVRSKEY-SJYPEPLSSA-N
XLogP3.16
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]anilino]-4-oxobut-2-enoic acid
CID 10948254
(E)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enoyl]phenyl]prop-2-en-1-one
CID 5369391
(E)-4-(4-benzoylanilino)-4-oxobut-2-enoic acid
CID 707781
(Z)-4-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]anilino]-4-oxobut-2-enoic acid
CID 10981804
2,2,2-trifluoro-N-[4-[(E)-3-phenylprop-2-enoyl]phenyl]acetamide
CID 163752454
1-(4-chlorophenyl)-3-[4-[(E)-3-phenylprop-2-enoyl]phenyl]urea
CID 11176351
(E)-4-oxo-N,4-diphenylbut-2-enamide
CID 12588042
(Z)-4-anilino-4-oxobut-2-enoic acid;lanthanum
CID 175590215
(E)-3-phenyl-N-[3-[(E)-3-phenylprop-2-enoyl]phenyl]prop-2-enamide
CID 5286756
(2E,5E)-4-oxo-N,6-diphenylhexa-2,5-dienamide
CID 59467578
(E)-N,3-diphenylprop-2-enamide;ethane
CID 123527291
(E)-but-2-enedioic acid;(E)-1-[4-[2-(dimethylamino)ethylamino]phenyl]-3-phenylprop-2-en-1-one
CID 11223603

Frequently Asked Questions

What is the IUPAC name of (Z)-4-oxo-4-[4-[(E)-3-phenylprop-2-enoyl]anilino]but-2-enoic acid?
The IUPAC name of (Z)-4-oxo-4-[4-[(E)-3-phenylprop-2-enoyl]anilino]but-2-enoic acid (CID 11099271) is (Z)-4-oxo-4-[4-[(E)-3-phenylprop-2-enoyl]anilino]but-2-enoic acid.
What is the SMILES notation for (Z)-4-oxo-4-[4-[(E)-3-phenylprop-2-enoyl]anilino]but-2-enoic acid?
The canonical SMILES for (Z)-4-oxo-4-[4-[(E)-3-phenylprop-2-enoyl]anilino]but-2-enoic acid is O=C(O)/C=C\C(=O)Nc1ccc(C(=O)/C=C/c2ccccc2)cc1.
What is the InChIKey of (Z)-4-oxo-4-[4-[(E)-3-phenylprop-2-enoyl]anilino]but-2-enoic acid?
The InChIKey is CUMGWSWYVRSKEY-SJYPEPLSSA-N. The full InChI is InChI=1S/C19H15NO4/c21-17(11-6-14-4-2-1-3-5-14)15-7-9-16(10-8-15)20-18(22)12-13-19(23)24/h1-13H,(H,20,22)(H,23,24)/b11-6+,13-12-.
What are the key properties of (Z)-4-oxo-4-[4-[(E)-3-phenylprop-2-enoyl]anilino]but-2-enoic acid?
(Z)-4-oxo-4-[4-[(E)-3-phenylprop-2-enoyl]anilino]but-2-enoic acid has a molecular weight of 321.33 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-oxo-4-[4-[(E)-3-phenylprop-2-enoyl]anilino]but-2-enoic acid is sourced from PubChem (CID 11099271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).