7-[(2-hydroxyphenyl)methylamino]-3,4-dimethylchromen-2-one

C18H17NO3 — CID 118726187

IUPAC7-[(2-hydroxyphenyl)methylamino]-3,4-dimethylchromen-2-one
SMILESCc1c(C)c2ccc(NCc3ccccc3O)cc2oc1=O
InChIInChI=1S/C18H17NO3/c1-11-12(2)18(21)22-17-9-14(7-8-15(11)17)19-10-13-5-3-4-6-16(13)20/h3-9,19-20H,10H2,1-2H3
InChIKeyVNSDMWAFZUOXBD-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.73
Rot. Bonds3

About 7-[(2-hydroxyphenyl)methylamino]-3,4-dimethylchromen-2-one

7-[(2-hydroxyphenyl)methylamino]-3,4-dimethylchromen-2-one (PubChem CID 118726187) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 7-[(2-hydroxyphenyl)methylamino]-3,4-dimethylchromen-2-one.

Molecular Properties

Compound Name7-[(2-hydroxyphenyl)methylamino]-3,4-dimethylchromen-2-one
PubChem CID118726187
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name7-[(2-hydroxyphenyl)methylamino]-3,4-dimethylchromen-2-one
SMILESCc1c(C)c2ccc(NCc3ccccc3O)cc2oc1=O
InChIInChI=1S/C18H17NO3/c1-11-12(2)18(21)22-17-9-14(7-8-15(11)17)19-10-13-5-3-4-6-16(13)20/h3-9,19-20H,10H2,1-2H3
InChIKeyVNSDMWAFZUOXBD-UHFFFAOYSA-N
XLogP3.73
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(2-hydroxyphenyl)methylamino]-3,4-dimethylchromen-2-one?
The IUPAC name of 7-[(2-hydroxyphenyl)methylamino]-3,4-dimethylchromen-2-one (CID 118726187) is 7-[(2-hydroxyphenyl)methylamino]-3,4-dimethylchromen-2-one.
What is the SMILES notation for 7-[(2-hydroxyphenyl)methylamino]-3,4-dimethylchromen-2-one?
The canonical SMILES for 7-[(2-hydroxyphenyl)methylamino]-3,4-dimethylchromen-2-one is Cc1c(C)c2ccc(NCc3ccccc3O)cc2oc1=O.
What is the InChIKey of 7-[(2-hydroxyphenyl)methylamino]-3,4-dimethylchromen-2-one?
The InChIKey is VNSDMWAFZUOXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3/c1-11-12(2)18(21)22-17-9-14(7-8-15(11)17)19-10-13-5-3-4-6-16(13)20/h3-9,19-20H,10H2,1-2H3.
What are the key properties of 7-[(2-hydroxyphenyl)methylamino]-3,4-dimethylchromen-2-one?
7-[(2-hydroxyphenyl)methylamino]-3,4-dimethylchromen-2-one has a molecular weight of 295.34 g/mol, XLogP of 3.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-hydroxyphenyl)methylamino]-3,4-dimethylchromen-2-one is sourced from PubChem (CID 118726187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).