(E)-3-(4-chlorophenyl)-2-phenyl-1-(2,3,4,7-tetrahydro-1H-azepin-5-yl)prop-2-en-1-one

C21H20ClNO — CID 155704159

IUPAC(E)-3-(4-chlorophenyl)-2-phenyl-1-(2,3,4,7-tetrahydro-1H-azepin-5-yl)prop-2-en-1-one
SMILESO=C(C1=CCNCCC1)/C(=C/c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C21H20ClNO/c22-19-10-8-16(9-11-19)15-20(17-5-2-1-3-6-17)21(24)18-7-4-13-23-14-12-18/h1-3,5-6,8-12,15,23H,4,7,13-14H2/b20-15+
InChIKeyZYZJDRAFGNIDJZ-HMMYKYKNSA-N
MW337.85 g/mol
LogP4.76
Rot. Bonds4

About (E)-3-(4-chlorophenyl)-2-phenyl-1-(2,3,4,7-tetrahydro-1H-azepin-5-yl)prop-2-en-1-one

(E)-3-(4-chlorophenyl)-2-phenyl-1-(2,3,4,7-tetrahydro-1H-azepin-5-yl)prop-2-en-1-one (PubChem CID 155704159) has the molecular formula C21H20ClNO and a molecular weight of 337.85 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-2-phenyl-1-(2,3,4,7-tetrahydro-1H-azepin-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-2-phenyl-1-(2,3,4,7-tetrahydro-1H-azepin-5-yl)prop-2-en-1-one
PubChem CID155704159
Molecular FormulaC21H20ClNO
Molecular Weight337.85 g/mol
Exact Mass337.12
IUPAC Name(E)-3-(4-chlorophenyl)-2-phenyl-1-(2,3,4,7-tetrahydro-1H-azepin-5-yl)prop-2-en-1-one
SMILESO=C(C1=CCNCCC1)/C(=C/c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C21H20ClNO/c22-19-10-8-16(9-11-19)15-20(17-5-2-1-3-6-17)21(24)18-7-4-13-23-14-12-18/h1-3,5-6,8-12,15,23H,4,7,13-14H2/b20-15+
InChIKeyZYZJDRAFGNIDJZ-HMMYKYKNSA-N
XLogP4.76
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.85
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-3-(4-chlorophenyl)-2-phenyl-1-(2,3,4,7-tetrahydro-1H-azepin-5-yl)prop-2-en-1-one with MolForge

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Related Compounds

(E)-3-(4-chlorophenyl)-1,2-diphenylprop-2-en-1-one
CID 5466800
(Z)-2,3-bis(4-chlorophenyl)prop-2-enoic acid
CID 6276844
(E)-3-(4-fluorophenyl)-1,2-diphenylprop-2-en-1-one
CID 5388476
(Z)-2-(4-chlorophenyl)-3-phenylprop-2-enoate
CID 7063195
4-[(Z)-2-carboxy-2-(4-chlorophenyl)ethenyl]benzoic acid
CID 83955767
(E)-2,3-bis(4-hydroxyphenyl)-1-phenylprop-2-en-1-one
CID 5378867
(E)-N-(4-chlorophenyl)-3-(4-methoxyphenyl)-2-phenylprop-2-enamide
CID 1316041
(Z)-N-(4-chlorophenyl)-3-(4-methoxyphenyl)-2-phenylprop-2-enamide
CID 1316043
2,3-dibenzylidene-1-(cyclohexen-1-yl)-4-phenylbutane-1,4-dione
CID 91405065
(Z)-2,3-diphenylprop-2-enoyl chloride
CID 12558834
(Z)-3-(4-chlorophenyl)-1-phenylprop-2-en-1-one
CID 7292267
(Z)-2-(4-chlorophenyl)-3-hydroxy-1-phenylprop-2-en-1-one
CID 11817774

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-2-phenyl-1-(2,3,4,7-tetrahydro-1H-azepin-5-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-chlorophenyl)-2-phenyl-1-(2,3,4,7-tetrahydro-1H-azepin-5-yl)prop-2-en-1-one (CID 155704159) is (E)-3-(4-chlorophenyl)-2-phenyl-1-(2,3,4,7-tetrahydro-1H-azepin-5-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-2-phenyl-1-(2,3,4,7-tetrahydro-1H-azepin-5-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-chlorophenyl)-2-phenyl-1-(2,3,4,7-tetrahydro-1H-azepin-5-yl)prop-2-en-1-one is O=C(C1=CCNCCC1)/C(=C/c1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-2-phenyl-1-(2,3,4,7-tetrahydro-1H-azepin-5-yl)prop-2-en-1-one?
The InChIKey is ZYZJDRAFGNIDJZ-HMMYKYKNSA-N. The full InChI is InChI=1S/C21H20ClNO/c22-19-10-8-16(9-11-19)15-20(17-5-2-1-3-6-17)21(24)18-7-4-13-23-14-12-18/h1-3,5-6,8-12,15,23H,4,7,13-14H2/b20-15+.
What are the key properties of (E)-3-(4-chlorophenyl)-2-phenyl-1-(2,3,4,7-tetrahydro-1H-azepin-5-yl)prop-2-en-1-one?
(E)-3-(4-chlorophenyl)-2-phenyl-1-(2,3,4,7-tetrahydro-1H-azepin-5-yl)prop-2-en-1-one has a molecular weight of 337.85 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-2-phenyl-1-(2,3,4,7-tetrahydro-1H-azepin-5-yl)prop-2-en-1-one is sourced from PubChem (CID 155704159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).