4-[hydroxy-[6-oxo-1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-2,3-dihydropyridin-5-yl]methyl]benzonitrile

C25H24N2O6 — CID 71536067

IUPAC4-[hydroxy-[6-oxo-1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-2,3-dihydropyridin-5-yl]methyl]benzonitrile
SMILESCOc1cc(/C=C/C(=O)N2CCC=C(C(O)c3ccc(C#N)cc3)C2=O)cc(OC)c1OC
InChIInChI=1S/C25H24N2O6/c1-31-20-13-17(14-21(32-2)24(20)33-3)8-11-22(28)27-12-4-5-19(25(27)30)23(29)18-9-6-16(15-26)7-10-18/h5-11,13-14,23,29H,4,12H2,1-3H3/b11-8+
InChIKeyNSIQNCVFPRQATA-DHZHZOJOSA-N
MW448.48 g/mol
LogP3.02
Rot. Bonds7

About 4-[hydroxy-[6-oxo-1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-2,3-dihydropyridin-5-yl]methyl]benzonitrile

4-[hydroxy-[6-oxo-1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-2,3-dihydropyridin-5-yl]methyl]benzonitrile (PubChem CID 71536067) has the molecular formula C25H24N2O6 and a molecular weight of 448.48 g/mol. Its IUPAC name is 4-[hydroxy-[6-oxo-1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-2,3-dihydropyridin-5-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[hydroxy-[6-oxo-1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-2,3-dihydropyridin-5-yl]methyl]benzonitrile
PubChem CID71536067
Molecular FormulaC25H24N2O6
Molecular Weight448.48 g/mol
Exact Mass448.16
IUPAC Name4-[hydroxy-[6-oxo-1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-2,3-dihydropyridin-5-yl]methyl]benzonitrile
SMILESCOc1cc(/C=C/C(=O)N2CCC=C(C(O)c3ccc(C#N)cc3)C2=O)cc(OC)c1OC
InChIInChI=1S/C25H24N2O6/c1-31-20-13-17(14-21(32-2)24(20)33-3)8-11-22(28)27-12-4-5-19(25(27)30)23(29)18-9-6-16(15-26)7-10-18/h5-11,13-14,23,29H,4,12H2,1-3H3/b11-8+
InChIKeyNSIQNCVFPRQATA-DHZHZOJOSA-N
XLogP3.02
TPSA109.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperidin-2-one
CID 689050
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-(5-chloro-3,6-dihydro-2H-pyridin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 141352364
(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
(3E)-3-[(2-chlorophenyl)methylidene]-1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperidin-2-one
CID 118689456
(3E)-1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-3-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-2-one
CID 155539296
1-[4-[1-hydroxy-1-(6-methoxynaphthalen-2-yl)propan-2-yl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 54428673
[2-methoxy-4-[3-oxo-3-[2-oxo-3-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-1-yl]prop-1-enyl]phenyl] acetate
CID 171324550
4-[4-[(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]benzonitrile
CID 55716157
(4S)-4-propan-2-yl-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1,3-oxazolidin-2-one
CID 11314073
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[1-(4-cyanophenyl)ethyl]prop-2-enamide
CID 55595175

Frequently Asked Questions

What is the IUPAC name of 4-[hydroxy-[6-oxo-1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-2,3-dihydropyridin-5-yl]methyl]benzonitrile?
The IUPAC name of 4-[hydroxy-[6-oxo-1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-2,3-dihydropyridin-5-yl]methyl]benzonitrile (CID 71536067) is 4-[hydroxy-[6-oxo-1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-2,3-dihydropyridin-5-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[hydroxy-[6-oxo-1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-2,3-dihydropyridin-5-yl]methyl]benzonitrile?
The canonical SMILES for 4-[hydroxy-[6-oxo-1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-2,3-dihydropyridin-5-yl]methyl]benzonitrile is COc1cc(/C=C/C(=O)N2CCC=C(C(O)c3ccc(C#N)cc3)C2=O)cc(OC)c1OC.
What is the InChIKey of 4-[hydroxy-[6-oxo-1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-2,3-dihydropyridin-5-yl]methyl]benzonitrile?
The InChIKey is NSIQNCVFPRQATA-DHZHZOJOSA-N. The full InChI is InChI=1S/C25H24N2O6/c1-31-20-13-17(14-21(32-2)24(20)33-3)8-11-22(28)27-12-4-5-19(25(27)30)23(29)18-9-6-16(15-26)7-10-18/h5-11,13-14,23,29H,4,12H2,1-3H3/b11-8+.
What are the key properties of 4-[hydroxy-[6-oxo-1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-2,3-dihydropyridin-5-yl]methyl]benzonitrile?
4-[hydroxy-[6-oxo-1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-2,3-dihydropyridin-5-yl]methyl]benzonitrile has a molecular weight of 448.48 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[hydroxy-[6-oxo-1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-2,3-dihydropyridin-5-yl]methyl]benzonitrile is sourced from PubChem (CID 71536067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).