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

C23H24ClNO4 — CID 123816694

IUPAC3-(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
SMILESCOc1cc(CO)c(C2=CCN(C)CC2)c(O)c1C(=O)C=Cc1ccccc1Cl
InChIInChI=1S/C23H24ClNO4/c1-25-11-9-16(10-12-25)21-17(14-26)13-20(29-2)22(23(21)28)19(27)8-7-15-5-3-4-6-18(15)24/h3-9,13,26,28H,10-12,14H2,1-2H3
InChIKeyAFVWRTXIEFQLLH-UHFFFAOYSA-N
MW413.90 g/mol
LogP4.16
Rot. Bonds6

About 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

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 (PubChem CID 123816694) has the molecular formula C23H24ClNO4 and a molecular weight of 413.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID123816694
Molecular FormulaC23H24ClNO4
Molecular Weight413.90 g/mol
Exact Mass413.14
IUPAC Name3-(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
SMILESCOc1cc(CO)c(C2=CCN(C)CC2)c(O)c1C(=O)C=Cc1ccccc1Cl
InChIInChI=1S/C23H24ClNO4/c1-25-11-9-16(10-12-25)21-17(14-26)13-20(29-2)22(23(21)28)19(27)8-7-15-5-3-4-6-18(15)24/h3-9,13,26,28H,10-12,14H2,1-2H3
InChIKeyAFVWRTXIEFQLLH-UHFFFAOYSA-N
XLogP4.16
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.90
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
(E)-3-(2-chlorophenyl)-1-[2-hydroxy-3-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4,6-dimethoxyphenyl]prop-2-en-1-one
CID 53472357
3-(2-chlorophenyl)-1-[3-[(dimethylamino)methyl]-2-hydroxy-4,6-dimethoxyphenyl]prop-2-en-1-one
CID 141094805
(E)-3-(2-chlorophenyl)-1-(2-methoxy-5-methylphenyl)prop-2-en-1-one
CID 39387847
(E)-1-[2-hydroxy-3-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4,6-dimethoxyphenyl]-3-phenylprop-2-en-1-one
CID 53472452
3-(2-ethylphenyl)-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-2-en-1-one
CID 162819524
3-(2-chlorophenyl)-1-(2,4-dimethoxy-5-prop-2-enoxyphenyl)prop-2-en-1-one
CID 141139325
(2Z)-2-[(2-fluorophenyl)methylidene]-4,6-dimethoxy-7-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-benzofuran-3-one
CID 145361830
3-(2-methoxyphenyl)-1-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]prop-2-en-1-one
CID 176732211
1-(3,4-dichlorophenyl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one
CID 5063512
(E)-1-(3-chloro-4-fluorophenyl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 47241616
(E)-3-(2-chlorophenyl)-1-(3-methoxy-4-pyridinyl)prop-2-en-1-one;propane
CID 144973467

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(CO)c(C2=CCN(C)CC2)c(O)c1C(=O)C=Cc1ccccc1Cl.
What is the InChIKey of 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?
The InChIKey is AFVWRTXIEFQLLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClNO4/c1-25-11-9-16(10-12-25)21-17(14-26)13-20(29-2)22(23(21)28)19(27)8-7-15-5-3-4-6-18(15)24/h3-9,13,26,28H,10-12,14H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 413.90 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123816694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).