(3E)-3-[(2-chlorophenyl)methylidene]-1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperidin-2-one

C24H24ClNO5 — CID 118689456

IUPAC(3E)-3-[(2-chlorophenyl)methylidene]-1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperidin-2-one
SMILESCOc1cc(/C=C/C(=O)N2CCC/C(=C\c3ccccc3Cl)C2=O)cc(OC)c1OC
InChIInChI=1S/C24H24ClNO5/c1-29-20-13-16(14-21(30-2)23(20)31-3)10-11-22(27)26-12-6-8-18(24(26)28)15-17-7-4-5-9-19(17)25/h4-5,7,9-11,13-15H,6,8,12H2,1-3H3/b11-10+,18-15+
InChIKeyCRVCPSPPBAXCRN-LNCIWOMLSA-N
MW441.91 g/mol
LogP4.61
Rot. Bonds6

About (3E)-3-[(2-chlorophenyl)methylidene]-1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperidin-2-one

(3E)-3-[(2-chlorophenyl)methylidene]-1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperidin-2-one (PubChem CID 118689456) has the molecular formula C24H24ClNO5 and a molecular weight of 441.91 g/mol. Its IUPAC name is (3E)-3-[(2-chlorophenyl)methylidene]-1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperidin-2-one.

Molecular Properties

Compound Name(3E)-3-[(2-chlorophenyl)methylidene]-1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperidin-2-one
PubChem CID118689456
Molecular FormulaC24H24ClNO5
Molecular Weight441.91 g/mol
Exact Mass441.13
IUPAC Name(3E)-3-[(2-chlorophenyl)methylidene]-1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperidin-2-one
SMILESCOc1cc(/C=C/C(=O)N2CCC/C(=C\c3ccccc3Cl)C2=O)cc(OC)c1OC
InChIInChI=1S/C24H24ClNO5/c1-29-20-13-16(14-21(30-2)23(20)31-3)10-11-22(27)26-12-6-8-18(24(26)28)15-17-7-4-5-9-19(17)25/h4-5,7,9-11,13-15H,6,8,12H2,1-3H3/b11-10+,18-15+
InChIKeyCRVCPSPPBAXCRN-LNCIWOMLSA-N
XLogP4.61
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.91
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3E)-1-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]-3-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-2-one
CID 155559621
(3E)-1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-3-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-2-one
CID 155539296
[2-methoxy-4-[3-oxo-3-[2-oxo-3-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-1-yl]prop-1-enyl]phenyl] acetate
CID 171324550
1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperidin-2-one
CID 689050
(Z)-1-(2-chlorophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 92909031
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
(3Z)-1-[(E)-3-(3-methoxy-4,5-dimethylphenyl)prop-2-enoyl]-3-(2-methylpropylidene)piperidin-2-one
CID 130376326
(E)-1-piperidin-1-yl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 1051540
(E)-1-(7-methoxy-2,3-dihydroindol-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 172907368
1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]pyrrolidin-2-one
CID 765144
benzoic acid;(E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 46219161
2-(2-chlorophenoxy)ethyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 6271589

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(2-chlorophenyl)methylidene]-1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperidin-2-one?
The IUPAC name of (3E)-3-[(2-chlorophenyl)methylidene]-1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperidin-2-one (CID 118689456) is (3E)-3-[(2-chlorophenyl)methylidene]-1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperidin-2-one.
What is the SMILES notation for (3E)-3-[(2-chlorophenyl)methylidene]-1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperidin-2-one?
The canonical SMILES for (3E)-3-[(2-chlorophenyl)methylidene]-1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperidin-2-one is COc1cc(/C=C/C(=O)N2CCC/C(=C\c3ccccc3Cl)C2=O)cc(OC)c1OC.
What is the InChIKey of (3E)-3-[(2-chlorophenyl)methylidene]-1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperidin-2-one?
The InChIKey is CRVCPSPPBAXCRN-LNCIWOMLSA-N. The full InChI is InChI=1S/C24H24ClNO5/c1-29-20-13-16(14-21(30-2)23(20)31-3)10-11-22(27)26-12-6-8-18(24(26)28)15-17-7-4-5-9-19(17)25/h4-5,7,9-11,13-15H,6,8,12H2,1-3H3/b11-10+,18-15+.
What are the key properties of (3E)-3-[(2-chlorophenyl)methylidene]-1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperidin-2-one?
(3E)-3-[(2-chlorophenyl)methylidene]-1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperidin-2-one has a molecular weight of 441.91 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(2-chlorophenyl)methylidene]-1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperidin-2-one is sourced from PubChem (CID 118689456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).