(E)-3-(8-chloro-5-hydroxy-2,3-dioxo-1H-1-benzazepin-4-yl)-N-phenylprop-2-enamide

C19H13ClN2O4 — CID 67620022

IUPAC(E)-3-(8-chloro-5-hydroxy-2,3-dioxo-1H-1-benzazepin-4-yl)-N-phenylprop-2-enamide
SMILESO=C(/C=C/c1c(O)c2ccc(Cl)cc2[nH]c(=O)c1=O)Nc1ccccc1
InChIInChI=1S/C19H13ClN2O4/c20-11-6-7-13-15(10-11)22-19(26)18(25)14(17(13)24)8-9-16(23)21-12-4-2-1-3-5-12/h1-10,24H,(H,21,23)(H,22,25,26)/b9-8+
InChIKeyQSNWSEWSVQSSQQ-CMDGGOBGSA-N
MW368.78 g/mol
LogP2.90
Rot. Bonds3

About (E)-3-(8-chloro-5-hydroxy-2,3-dioxo-1H-1-benzazepin-4-yl)-N-phenylprop-2-enamide

(E)-3-(8-chloro-5-hydroxy-2,3-dioxo-1H-1-benzazepin-4-yl)-N-phenylprop-2-enamide (PubChem CID 67620022) has the molecular formula C19H13ClN2O4 and a molecular weight of 368.78 g/mol. Its IUPAC name is (E)-3-(8-chloro-5-hydroxy-2,3-dioxo-1H-1-benzazepin-4-yl)-N-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(8-chloro-5-hydroxy-2,3-dioxo-1H-1-benzazepin-4-yl)-N-phenylprop-2-enamide
PubChem CID67620022
Molecular FormulaC19H13ClN2O4
Molecular Weight368.78 g/mol
Exact Mass368.06
IUPAC Name(E)-3-(8-chloro-5-hydroxy-2,3-dioxo-1H-1-benzazepin-4-yl)-N-phenylprop-2-enamide
SMILESO=C(/C=C/c1c(O)c2ccc(Cl)cc2[nH]c(=O)c1=O)Nc1ccccc1
InChIInChI=1S/C19H13ClN2O4/c20-11-6-7-13-15(10-11)22-19(26)18(25)14(17(13)24)8-9-16(23)21-12-4-2-1-3-5-12/h1-10,24H,(H,21,23)(H,22,25,26)/b9-8+
InChIKeyQSNWSEWSVQSSQQ-CMDGGOBGSA-N
XLogP2.90
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.78
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium 3-[(Z)-3-anilino-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylate
CID 23696923
3-(3-chlorophenyl)-N-phenylprop-2-enamide
CID 4251489
4-(4-benzoylphenyl)-8-chloro-5-hydroxy-1H-1-benzazepine-2,3-dione
CID 18980010
(E)-N-(4-anilinophenyl)-3-(3-chlorophenyl)prop-2-enamide
CID 6028032
methyl 3-[(E)-3-anilino-3-oxoprop-1-enyl]-5-(2,4-dichlorophenyl)-4-methyl-1H-pyrrole-2-carboxylate
CID 10741228
7-chloro-4-hydroxy-3-(5-phenylfuran-2-yl)-1H-quinolin-2-one
CID 54736899
7-chloro-4-hydroxy-3-methylsulfonyl-1H-quinolin-2-one
CID 54689450
N-(3-chlorophenyl)-3-(2,4-difluoro-3-hydroxyphenyl)prop-2-enamide
CID 67337772
7-chloro-3-(2-chlorophenyl)sulfanyl-4-hydroxy-1H-quinolin-2-one
CID 54705006
N-(7-chloro-2-oxo-3-phenyl-1H-quinolin-4-yl)acetamide
CID 10686612
7-chloro-3-hydroxy-4-oxo-1H-quinoline-2-carboxylic acid
CID 115043325
3-[(E)-3-[4-(carbamoylamino)anilino]-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylic acid
CID 10527732

Frequently Asked Questions

What is the IUPAC name of (E)-3-(8-chloro-5-hydroxy-2,3-dioxo-1H-1-benzazepin-4-yl)-N-phenylprop-2-enamide?
The IUPAC name of (E)-3-(8-chloro-5-hydroxy-2,3-dioxo-1H-1-benzazepin-4-yl)-N-phenylprop-2-enamide (CID 67620022) is (E)-3-(8-chloro-5-hydroxy-2,3-dioxo-1H-1-benzazepin-4-yl)-N-phenylprop-2-enamide.
What is the SMILES notation for (E)-3-(8-chloro-5-hydroxy-2,3-dioxo-1H-1-benzazepin-4-yl)-N-phenylprop-2-enamide?
The canonical SMILES for (E)-3-(8-chloro-5-hydroxy-2,3-dioxo-1H-1-benzazepin-4-yl)-N-phenylprop-2-enamide is O=C(/C=C/c1c(O)c2ccc(Cl)cc2[nH]c(=O)c1=O)Nc1ccccc1.
What is the InChIKey of (E)-3-(8-chloro-5-hydroxy-2,3-dioxo-1H-1-benzazepin-4-yl)-N-phenylprop-2-enamide?
The InChIKey is QSNWSEWSVQSSQQ-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H13ClN2O4/c20-11-6-7-13-15(10-11)22-19(26)18(25)14(17(13)24)8-9-16(23)21-12-4-2-1-3-5-12/h1-10,24H,(H,21,23)(H,22,25,26)/b9-8+.
What are the key properties of (E)-3-(8-chloro-5-hydroxy-2,3-dioxo-1H-1-benzazepin-4-yl)-N-phenylprop-2-enamide?
(E)-3-(8-chloro-5-hydroxy-2,3-dioxo-1H-1-benzazepin-4-yl)-N-phenylprop-2-enamide has a molecular weight of 368.78 g/mol, XLogP of 2.90, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(8-chloro-5-hydroxy-2,3-dioxo-1H-1-benzazepin-4-yl)-N-phenylprop-2-enamide is sourced from PubChem (CID 67620022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).