1-cyclopropyl-4-(hydroxymethyl)-7-(4-hydroxyphenyl)-8-methoxyquinolin-2-one

C20H19NO4 — CID 118895376

IUPAC1-cyclopropyl-4-(hydroxymethyl)-7-(4-hydroxyphenyl)-8-methoxyquinolin-2-one
SMILESCOc1c(-c2ccc(O)cc2)ccc2c(CO)cc(=O)n(C3CC3)c12
InChIInChI=1S/C20H19NO4/c1-25-20-17(12-2-6-15(23)7-3-12)9-8-16-13(11-22)10-18(24)21(19(16)20)14-4-5-14/h2-3,6-10,14,22-23H,4-5,11H2,1H3
InChIKeyLCKFATNOJFNMFI-UHFFFAOYSA-N
MW337.38 g/mol
LogP3.21
Rot. Bonds4

About 1-cyclopropyl-4-(hydroxymethyl)-7-(4-hydroxyphenyl)-8-methoxyquinolin-2-one

1-cyclopropyl-4-(hydroxymethyl)-7-(4-hydroxyphenyl)-8-methoxyquinolin-2-one (PubChem CID 118895376) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is 1-cyclopropyl-4-(hydroxymethyl)-7-(4-hydroxyphenyl)-8-methoxyquinolin-2-one.

Molecular Properties

Compound Name1-cyclopropyl-4-(hydroxymethyl)-7-(4-hydroxyphenyl)-8-methoxyquinolin-2-one
PubChem CID118895376
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Name1-cyclopropyl-4-(hydroxymethyl)-7-(4-hydroxyphenyl)-8-methoxyquinolin-2-one
SMILESCOc1c(-c2ccc(O)cc2)ccc2c(CO)cc(=O)n(C3CC3)c12
InChIInChI=1S/C20H19NO4/c1-25-20-17(12-2-6-15(23)7-3-12)9-8-16-13(11-22)10-18(24)21(19(16)20)14-4-5-14/h2-3,6-10,14,22-23H,4-5,11H2,1H3
InChIKeyLCKFATNOJFNMFI-UHFFFAOYSA-N
XLogP3.21
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-4-(hydroxymethyl)-7-(4-hydroxyphenyl)-8-methoxyquinolin-2-one?
The IUPAC name of 1-cyclopropyl-4-(hydroxymethyl)-7-(4-hydroxyphenyl)-8-methoxyquinolin-2-one (CID 118895376) is 1-cyclopropyl-4-(hydroxymethyl)-7-(4-hydroxyphenyl)-8-methoxyquinolin-2-one.
What is the SMILES notation for 1-cyclopropyl-4-(hydroxymethyl)-7-(4-hydroxyphenyl)-8-methoxyquinolin-2-one?
The canonical SMILES for 1-cyclopropyl-4-(hydroxymethyl)-7-(4-hydroxyphenyl)-8-methoxyquinolin-2-one is COc1c(-c2ccc(O)cc2)ccc2c(CO)cc(=O)n(C3CC3)c12.
What is the InChIKey of 1-cyclopropyl-4-(hydroxymethyl)-7-(4-hydroxyphenyl)-8-methoxyquinolin-2-one?
The InChIKey is LCKFATNOJFNMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4/c1-25-20-17(12-2-6-15(23)7-3-12)9-8-16-13(11-22)10-18(24)21(19(16)20)14-4-5-14/h2-3,6-10,14,22-23H,4-5,11H2,1H3.
What are the key properties of 1-cyclopropyl-4-(hydroxymethyl)-7-(4-hydroxyphenyl)-8-methoxyquinolin-2-one?
1-cyclopropyl-4-(hydroxymethyl)-7-(4-hydroxyphenyl)-8-methoxyquinolin-2-one has a molecular weight of 337.38 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-4-(hydroxymethyl)-7-(4-hydroxyphenyl)-8-methoxyquinolin-2-one is sourced from PubChem (CID 118895376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).