(E)-1-(4-chlorophenyl)-2-cyclohepta-1,5-dien-1-yl-3-(dimethylamino)prop-2-en-1-one

C18H20ClNO — CID 142838175

IUPAC(E)-1-(4-chlorophenyl)-2-cyclohepta-1,5-dien-1-yl-3-(dimethylamino)prop-2-en-1-one
SMILESCN(C)/C=C(/C(=O)c1ccc(Cl)cc1)C1=CCCC=CC1
InChIInChI=1S/C18H20ClNO/c1-20(2)13-17(14-7-5-3-4-6-8-14)18(21)15-9-11-16(19)12-10-15/h3,5,8-13H,4,6-7H2,1-2H3/b17-13+
InChIKeyCKISYRQSICTGIJ-GHRIWEEISA-N
MW301.82 g/mol
LogP4.63
Rot. Bonds4

About (E)-1-(4-chlorophenyl)-2-cyclohepta-1,5-dien-1-yl-3-(dimethylamino)prop-2-en-1-one

(E)-1-(4-chlorophenyl)-2-cyclohepta-1,5-dien-1-yl-3-(dimethylamino)prop-2-en-1-one (PubChem CID 142838175) has the molecular formula C18H20ClNO and a molecular weight of 301.82 g/mol. Its IUPAC name is (E)-1-(4-chlorophenyl)-2-cyclohepta-1,5-dien-1-yl-3-(dimethylamino)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-chlorophenyl)-2-cyclohepta-1,5-dien-1-yl-3-(dimethylamino)prop-2-en-1-one
PubChem CID142838175
Molecular FormulaC18H20ClNO
Molecular Weight301.82 g/mol
Exact Mass301.12
IUPAC Name(E)-1-(4-chlorophenyl)-2-cyclohepta-1,5-dien-1-yl-3-(dimethylamino)prop-2-en-1-one
SMILESCN(C)/C=C(/C(=O)c1ccc(Cl)cc1)C1=CCCC=CC1
InChIInChI=1S/C18H20ClNO/c1-20(2)13-17(14-7-5-3-4-6-8-14)18(21)15-9-11-16(19)12-10-15/h3,5,8-13H,4,6-7H2,1-2H3/b17-13+
InChIKeyCKISYRQSICTGIJ-GHRIWEEISA-N
XLogP4.63
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.82
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-(4-chlorophenyl)-3-(dimethylamino)-1-pyridin-4-ylprop-2-en-1-one
CID 58772861
2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3-(dimethylamino)prop-2-en-1-one
CID 67019924
1-(4-chlorophenyl)-3-(dimethylamino)-2-pyridin-4-ylprop-2-en-1-one
CID 54077613
(Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-(2-nitrophenyl)prop-2-en-1-one
CID 19784507
(4-chlorophenyl)-[(1E,5Z)-cycloocta-1,5-dien-1-yl]methanone
CID 138453692
(Z)-1-(4-chlorophenyl)-2-(2-chloropyrimidin-4-yl)-3-(dimethylamino)prop-2-en-1-one
CID 58641661
3-(dimethylamino)-1,2-bis(4-methylphenyl)prop-2-en-1-one
CID 57169439
3-(4-chlorobenzoyl)-4-(dimethylamino)but-3-enoic acid
CID 56609873
2-(4-chlorophenyl)-N,N-dimethyl-2-oxoacetamide
CID 82113368
2-(3-chloro-2-fluorophenyl)-1-(3-chloro-4-fluorophenyl)-3-(dimethylamino)prop-2-en-1-one
CID 67954248
3-(dimethylamino)-1,2-diphenylprop-2-en-1-one;ethane
CID 90689450
1-(4-chlorophenyl)-2-(dimethylaminomethylidene)-4-ethyl-4-methylhexane-1,3-dione
CID 67639179

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-chlorophenyl)-2-cyclohepta-1,5-dien-1-yl-3-(dimethylamino)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-chlorophenyl)-2-cyclohepta-1,5-dien-1-yl-3-(dimethylamino)prop-2-en-1-one (CID 142838175) is (E)-1-(4-chlorophenyl)-2-cyclohepta-1,5-dien-1-yl-3-(dimethylamino)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-chlorophenyl)-2-cyclohepta-1,5-dien-1-yl-3-(dimethylamino)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-chlorophenyl)-2-cyclohepta-1,5-dien-1-yl-3-(dimethylamino)prop-2-en-1-one is CN(C)/C=C(/C(=O)c1ccc(Cl)cc1)C1=CCCC=CC1.
What is the InChIKey of (E)-1-(4-chlorophenyl)-2-cyclohepta-1,5-dien-1-yl-3-(dimethylamino)prop-2-en-1-one?
The InChIKey is CKISYRQSICTGIJ-GHRIWEEISA-N. The full InChI is InChI=1S/C18H20ClNO/c1-20(2)13-17(14-7-5-3-4-6-8-14)18(21)15-9-11-16(19)12-10-15/h3,5,8-13H,4,6-7H2,1-2H3/b17-13+.
What are the key properties of (E)-1-(4-chlorophenyl)-2-cyclohepta-1,5-dien-1-yl-3-(dimethylamino)prop-2-en-1-one?
(E)-1-(4-chlorophenyl)-2-cyclohepta-1,5-dien-1-yl-3-(dimethylamino)prop-2-en-1-one has a molecular weight of 301.82 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-chlorophenyl)-2-cyclohepta-1,5-dien-1-yl-3-(dimethylamino)prop-2-en-1-one is sourced from PubChem (CID 142838175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).