4-[3-[2-hydroxy-4-(hydroxymethyl)-6-methoxy-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-3-oxoprop-1-enyl]benzonitrile

C24H24N2O4 — CID 123202431

IUPAC4-[3-[2-hydroxy-4-(hydroxymethyl)-6-methoxy-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-3-oxoprop-1-enyl]benzonitrile
SMILESCOc1cc(CO)c(C2=CCN(C)CC2)c(O)c1C(=O)C=Cc1ccc(C#N)cc1
InChIInChI=1S/C24H24N2O4/c1-26-11-9-18(10-12-26)22-19(15-27)13-21(30-2)23(24(22)29)20(28)8-7-16-3-5-17(14-25)6-4-16/h3-9,13,27,29H,10-12,15H2,1-2H3
InChIKeyUUVGIBKUZUMCKH-UHFFFAOYSA-N
MW404.47 g/mol
LogP3.38
Rot. Bonds6

About 4-[3-[2-hydroxy-4-(hydroxymethyl)-6-methoxy-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-3-oxoprop-1-enyl]benzonitrile

4-[3-[2-hydroxy-4-(hydroxymethyl)-6-methoxy-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-3-oxoprop-1-enyl]benzonitrile (PubChem CID 123202431) has the molecular formula C24H24N2O4 and a molecular weight of 404.47 g/mol. Its IUPAC name is 4-[3-[2-hydroxy-4-(hydroxymethyl)-6-methoxy-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-3-oxoprop-1-enyl]benzonitrile.

Molecular Properties

Compound Name4-[3-[2-hydroxy-4-(hydroxymethyl)-6-methoxy-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-3-oxoprop-1-enyl]benzonitrile
PubChem CID123202431
Molecular FormulaC24H24N2O4
Molecular Weight404.47 g/mol
Exact Mass404.17
IUPAC Name4-[3-[2-hydroxy-4-(hydroxymethyl)-6-methoxy-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-3-oxoprop-1-enyl]benzonitrile
SMILESCOc1cc(CO)c(C2=CCN(C)CC2)c(O)c1C(=O)C=Cc1ccc(C#N)cc1
InChIInChI=1S/C24H24N2O4/c1-26-11-9-18(10-12-26)22-19(15-27)13-21(30-2)23(24(22)29)20(28)8-7-16-3-5-17(14-25)6-4-16/h3-9,13,27,29H,10-12,15H2,1-2H3
InChIKeyUUVGIBKUZUMCKH-UHFFFAOYSA-N
XLogP3.38
TPSA93.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2-chlorophenyl)-1-[2-hydroxy-4-(hydroxymethyl)-6-methoxy-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]prop-2-en-1-one
CID 123816694
4-[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]benzonitrile
CID 7947742
(E)-1-[2-hydroxy-6-methoxy-4-methyl-3-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 138507943
4-[(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)prop-2-enoyl]benzonitrile
CID 27112248
3-hydroxy-5-methoxy-2-[(E)-3-(4-methylphenyl)prop-2-enoyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)benzaldehyde
CID 138507979
4-[3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]benzonitrile
CID 4811071
4-[[2-methoxy-5-[(E)-3-oxo-3-(4-piperidin-1-ylphenyl)prop-1-enyl]phenyl]methoxy]benzonitrile
CID 19560761
4-[(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoyl]benzonitrile
CID 6215119
4-[(E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)prop-2-enoyl]benzonitrile
CID 6214897
4-[(E)-3-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]-3-oxoprop-1-enyl]benzonitrile
CID 60603826
(E)-1-[2-hydroxy-3-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4,6-dimethoxyphenyl]-3-phenylprop-2-en-1-one
CID 53472452
4-[(E)-3-(4-cyanophenyl)-3-oxoprop-1-enyl]benzoic acid
CID 6311508

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-hydroxy-4-(hydroxymethyl)-6-methoxy-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-3-oxoprop-1-enyl]benzonitrile?
The IUPAC name of 4-[3-[2-hydroxy-4-(hydroxymethyl)-6-methoxy-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-3-oxoprop-1-enyl]benzonitrile (CID 123202431) is 4-[3-[2-hydroxy-4-(hydroxymethyl)-6-methoxy-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-3-oxoprop-1-enyl]benzonitrile.
What is the SMILES notation for 4-[3-[2-hydroxy-4-(hydroxymethyl)-6-methoxy-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-3-oxoprop-1-enyl]benzonitrile?
The canonical SMILES for 4-[3-[2-hydroxy-4-(hydroxymethyl)-6-methoxy-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-3-oxoprop-1-enyl]benzonitrile is COc1cc(CO)c(C2=CCN(C)CC2)c(O)c1C(=O)C=Cc1ccc(C#N)cc1.
What is the InChIKey of 4-[3-[2-hydroxy-4-(hydroxymethyl)-6-methoxy-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-3-oxoprop-1-enyl]benzonitrile?
The InChIKey is UUVGIBKUZUMCKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O4/c1-26-11-9-18(10-12-26)22-19(15-27)13-21(30-2)23(24(22)29)20(28)8-7-16-3-5-17(14-25)6-4-16/h3-9,13,27,29H,10-12,15H2,1-2H3.
What are the key properties of 4-[3-[2-hydroxy-4-(hydroxymethyl)-6-methoxy-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-3-oxoprop-1-enyl]benzonitrile?
4-[3-[2-hydroxy-4-(hydroxymethyl)-6-methoxy-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-3-oxoprop-1-enyl]benzonitrile has a molecular weight of 404.47 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-hydroxy-4-(hydroxymethyl)-6-methoxy-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-3-oxoprop-1-enyl]benzonitrile is sourced from PubChem (CID 123202431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).