(E)-1-[3-(4-chlorophenyl)azepan-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

C24H28ClNO4 — CID 121146523

IUPAC(E)-1-[3-(4-chlorophenyl)azepan-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)N2CCCCC(c3ccc(Cl)cc3)C2)cc(OC)c1OC
InChIInChI=1S/C24H28ClNO4/c1-28-21-14-17(15-22(29-2)24(21)30-3)7-12-23(27)26-13-5-4-6-19(16-26)18-8-10-20(25)11-9-18/h7-12,14-15,19H,4-6,13,16H2,1-3H3/b12-7+
InChIKeyMGLSLIVGRCGTJB-KPKJPENVSA-N
MW429.94 g/mol
LogP5.18
Rot. Bonds6

About (E)-1-[3-(4-chlorophenyl)azepan-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

(E)-1-[3-(4-chlorophenyl)azepan-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 121146523) has the molecular formula C24H28ClNO4 and a molecular weight of 429.94 g/mol. Its IUPAC name is (E)-1-[3-(4-chlorophenyl)azepan-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-(4-chlorophenyl)azepan-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
PubChem CID121146523
Molecular FormulaC24H28ClNO4
Molecular Weight429.94 g/mol
Exact Mass429.17
IUPAC Name(E)-1-[3-(4-chlorophenyl)azepan-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)N2CCCCC(c3ccc(Cl)cc3)C2)cc(OC)c1OC
InChIInChI=1S/C24H28ClNO4/c1-28-21-14-17(15-22(29-2)24(21)30-3)7-12-23(27)26-13-5-4-6-19(16-26)18-8-10-20(25)11-9-18/h7-12,14-15,19H,4-6,13,16H2,1-3H3/b12-7+
InChIKeyMGLSLIVGRCGTJB-KPKJPENVSA-N
XLogP5.18
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.94
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3,4-dimethoxyphenyl)-1-[3-(4-methoxyphenyl)azepan-1-yl]prop-2-en-1-one
CID 121146992
3-(3,4,5-trimethoxyphenyl)-1-[6-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1,6-diazecan-1-yl]prop-2-en-1-one
CID 162851522
(E)-1-piperidin-1-yl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 1051540
(5-chloro-2-methoxyphenyl)-[3-(4-chlorophenyl)azepan-1-yl]methanone
CID 121146503
(E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-en-1-one
CID 31716768
1-[4-[2-(4-chlorophenyl)-2-oxoethyl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 170850226
(E)-3-phenyl-1-(3-phenylazepan-1-yl)prop-2-en-1-one
CID 90608464
[3-(4-fluorophenyl)azepan-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 72717451
(E)-1-(4-methylsulfonylpiperidin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 90585187
(2E,4E,6E)-1-piperidin-1-yl-7-(3,4,5-trimethoxyphenyl)hepta-2,4,6-trien-1-one
CID 118715509
(5-chloro-2-methoxyphenyl)-[3-(4-methoxyphenyl)azepan-1-yl]methanone
CID 121146976
(E)-1-(5-chloro-3,6-dihydro-2H-pyridin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 141352364

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-(4-chlorophenyl)azepan-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[3-(4-chlorophenyl)azepan-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 121146523) is (E)-1-[3-(4-chlorophenyl)azepan-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[3-(4-chlorophenyl)azepan-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[3-(4-chlorophenyl)azepan-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is COc1cc(/C=C/C(=O)N2CCCCC(c3ccc(Cl)cc3)C2)cc(OC)c1OC.
What is the InChIKey of (E)-1-[3-(4-chlorophenyl)azepan-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is MGLSLIVGRCGTJB-KPKJPENVSA-N. The full InChI is InChI=1S/C24H28ClNO4/c1-28-21-14-17(15-22(29-2)24(21)30-3)7-12-23(27)26-13-5-4-6-19(16-26)18-8-10-20(25)11-9-18/h7-12,14-15,19H,4-6,13,16H2,1-3H3/b12-7+.
What are the key properties of (E)-1-[3-(4-chlorophenyl)azepan-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
(E)-1-[3-(4-chlorophenyl)azepan-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 429.94 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-(4-chlorophenyl)azepan-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 121146523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).