(E)-3-(3-hydroxy-4-methoxyphenyl)-2-methyl-1-quinolin-4-ylprop-2-en-1-one

C20H17NO3 — CID 155516628

IUPAC(E)-3-(3-hydroxy-4-methoxyphenyl)-2-methyl-1-quinolin-4-ylprop-2-en-1-one
SMILESCOc1ccc(/C=C(\C)C(=O)c2ccnc3ccccc23)cc1O
InChIInChI=1S/C20H17NO3/c1-13(11-14-7-8-19(24-2)18(22)12-14)20(23)16-9-10-21-17-6-4-3-5-15(16)17/h3-12,22H,1-2H3/b13-11+
InChIKeySHZYXCCIBQNKDG-ACCUITESSA-N
MW319.36 g/mol
LogP4.24
Rot. Bonds4

About (E)-3-(3-hydroxy-4-methoxyphenyl)-2-methyl-1-quinolin-4-ylprop-2-en-1-one

(E)-3-(3-hydroxy-4-methoxyphenyl)-2-methyl-1-quinolin-4-ylprop-2-en-1-one (PubChem CID 155516628) has the molecular formula C20H17NO3 and a molecular weight of 319.36 g/mol. Its IUPAC name is (E)-3-(3-hydroxy-4-methoxyphenyl)-2-methyl-1-quinolin-4-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-hydroxy-4-methoxyphenyl)-2-methyl-1-quinolin-4-ylprop-2-en-1-one
PubChem CID155516628
Molecular FormulaC20H17NO3
Molecular Weight319.36 g/mol
Exact Mass319.12
IUPAC Name(E)-3-(3-hydroxy-4-methoxyphenyl)-2-methyl-1-quinolin-4-ylprop-2-en-1-one
SMILESCOc1ccc(/C=C(\C)C(=O)c2ccnc3ccccc23)cc1O
InChIInChI=1S/C20H17NO3/c1-13(11-14-7-8-19(24-2)18(22)12-14)20(23)16-9-10-21-17-6-4-3-5-15(16)17/h3-12,22H,1-2H3/b13-11+
InChIKeySHZYXCCIBQNKDG-ACCUITESSA-N
XLogP4.24
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-hydroxy-4-methoxyphenyl)-2-methyl-1-quinolin-4-ylprop-2-en-1-one?
The IUPAC name of (E)-3-(3-hydroxy-4-methoxyphenyl)-2-methyl-1-quinolin-4-ylprop-2-en-1-one (CID 155516628) is (E)-3-(3-hydroxy-4-methoxyphenyl)-2-methyl-1-quinolin-4-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-hydroxy-4-methoxyphenyl)-2-methyl-1-quinolin-4-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-(3-hydroxy-4-methoxyphenyl)-2-methyl-1-quinolin-4-ylprop-2-en-1-one is COc1ccc(/C=C(\C)C(=O)c2ccnc3ccccc23)cc1O.
What is the InChIKey of (E)-3-(3-hydroxy-4-methoxyphenyl)-2-methyl-1-quinolin-4-ylprop-2-en-1-one?
The InChIKey is SHZYXCCIBQNKDG-ACCUITESSA-N. The full InChI is InChI=1S/C20H17NO3/c1-13(11-14-7-8-19(24-2)18(22)12-14)20(23)16-9-10-21-17-6-4-3-5-15(16)17/h3-12,22H,1-2H3/b13-11+.
What are the key properties of (E)-3-(3-hydroxy-4-methoxyphenyl)-2-methyl-1-quinolin-4-ylprop-2-en-1-one?
(E)-3-(3-hydroxy-4-methoxyphenyl)-2-methyl-1-quinolin-4-ylprop-2-en-1-one has a molecular weight of 319.36 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-hydroxy-4-methoxyphenyl)-2-methyl-1-quinolin-4-ylprop-2-en-1-one is sourced from PubChem (CID 155516628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).