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

C26H29NO7 — CID 155559621

IUPAC(3E)-1-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]-3-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-2-one
SMILESCOc1cccc(/C=C/C(=O)N2CCC/C(=C\c3cc(OC)c(OC)c(OC)c3)C2=O)c1OC
InChIInChI=1S/C26H29NO7/c1-30-20-10-6-8-18(24(20)33-4)11-12-23(28)27-13-7-9-19(26(27)29)14-17-15-21(31-2)25(34-5)22(16-17)32-3/h6,8,10-12,14-16H,7,9,13H2,1-5H3/b12-11+,19-14+
InChIKeyPJHOMDLSXREVPU-OTIKAVQOSA-N
MW467.52 g/mol
LogP3.98
Rot. Bonds8

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

(3E)-1-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]-3-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-2-one (PubChem CID 155559621) has the molecular formula C26H29NO7 and a molecular weight of 467.52 g/mol. Its IUPAC name is (3E)-1-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]-3-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-2-one.

Molecular Properties

Compound Name(3E)-1-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]-3-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-2-one
PubChem CID155559621
Molecular FormulaC26H29NO7
Molecular Weight467.52 g/mol
Exact Mass467.19
IUPAC Name(3E)-1-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]-3-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-2-one
SMILESCOc1cccc(/C=C/C(=O)N2CCC/C(=C\c3cc(OC)c(OC)c(OC)c3)C2=O)c1OC
InChIInChI=1S/C26H29NO7/c1-30-20-10-6-8-18(24(20)33-4)11-12-23(28)27-13-7-9-19(26(27)29)14-17-15-21(31-2)25(34-5)22(16-17)32-3/h6,8,10-12,14-16H,7,9,13H2,1-5H3/b12-11+,19-14+
InChIKeyPJHOMDLSXREVPU-OTIKAVQOSA-N
XLogP3.98
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3E)-3-[(2-chlorophenyl)methylidene]-1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperidin-2-one
CID 118689456
[2-methoxy-4-[3-oxo-3-[2-oxo-3-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-1-yl]prop-1-enyl]phenyl] acetate
CID 171324550
(3E)-1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-3-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-2-one
CID 155539296
1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperidin-2-one
CID 689050
(E)-1-(7-methoxy-2,3-dihydroindol-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 172907368
(3Z)-1-[(E)-3-(3-methoxy-4,5-dimethylphenyl)prop-2-enoyl]-3-(2-methylpropylidene)piperidin-2-one
CID 130376326
(2-oxo-2-pyrrolidin-1-ylethyl) 3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 3472296
(2E,6E)-2-[(2,3-dimethoxyphenyl)methylidene]-6-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one
CID 127025458
1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]pyrrolidin-2-one
CID 765144
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)-3-(2,3-dimethoxyphenyl)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]prop-2-en-1-one
CID 7831061
(E)-3-(2,3-dimethoxyphenyl)-1-[4-(2-methylphenyl)piperazin-1-yl]prop-2-en-1-one
CID 9153861

Frequently Asked Questions

What is the IUPAC name of (3E)-1-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]-3-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-2-one?
The IUPAC name of (3E)-1-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]-3-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-2-one (CID 155559621) is (3E)-1-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]-3-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-2-one.
What is the SMILES notation for (3E)-1-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]-3-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-2-one?
The canonical SMILES for (3E)-1-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]-3-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-2-one is COc1cccc(/C=C/C(=O)N2CCC/C(=C\c3cc(OC)c(OC)c(OC)c3)C2=O)c1OC.
What is the InChIKey of (3E)-1-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]-3-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-2-one?
The InChIKey is PJHOMDLSXREVPU-OTIKAVQOSA-N. The full InChI is InChI=1S/C26H29NO7/c1-30-20-10-6-8-18(24(20)33-4)11-12-23(28)27-13-7-9-19(26(27)29)14-17-15-21(31-2)25(34-5)22(16-17)32-3/h6,8,10-12,14-16H,7,9,13H2,1-5H3/b12-11+,19-14+.
What are the key properties of (3E)-1-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]-3-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-2-one?
(3E)-1-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]-3-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-2-one has a molecular weight of 467.52 g/mol, XLogP of 3.98, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]-3-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-2-one is sourced from PubChem (CID 155559621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).