7-hydroxy-4-[(2-methoxyanilino)methyl]-8-methylchromen-2-one

C18H17NO4 — CID 9345359

IUPAC7-hydroxy-4-[(2-methoxyanilino)methyl]-8-methylchromen-2-one
SMILESCOc1ccccc1NCc1cc(=O)oc2c(C)c(O)ccc12
InChIInChI=1S/C18H17NO4/c1-11-15(20)8-7-13-12(9-17(21)23-18(11)13)10-19-14-5-3-4-6-16(14)22-2/h3-9,19-20H,10H2,1-2H3
InChIKeyFMWMLMUCOOJHSQ-UHFFFAOYSA-N
MW311.34 g/mol
LogP3.43
Rot. Bonds4

About 7-hydroxy-4-[(2-methoxyanilino)methyl]-8-methylchromen-2-one

7-hydroxy-4-[(2-methoxyanilino)methyl]-8-methylchromen-2-one (PubChem CID 9345359) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is 7-hydroxy-4-[(2-methoxyanilino)methyl]-8-methylchromen-2-one.

Molecular Properties

Compound Name7-hydroxy-4-[(2-methoxyanilino)methyl]-8-methylchromen-2-one
PubChem CID9345359
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name7-hydroxy-4-[(2-methoxyanilino)methyl]-8-methylchromen-2-one
SMILESCOc1ccccc1NCc1cc(=O)oc2c(C)c(O)ccc12
InChIInChI=1S/C18H17NO4/c1-11-15(20)8-7-13-12(9-17(21)23-18(11)13)10-19-14-5-3-4-6-16(14)22-2/h3-9,19-20H,10H2,1-2H3
InChIKeyFMWMLMUCOOJHSQ-UHFFFAOYSA-N
XLogP3.43
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-4-[(2-methoxyanilino)methyl]-8-methylchromen-2-one?
The IUPAC name of 7-hydroxy-4-[(2-methoxyanilino)methyl]-8-methylchromen-2-one (CID 9345359) is 7-hydroxy-4-[(2-methoxyanilino)methyl]-8-methylchromen-2-one.
What is the SMILES notation for 7-hydroxy-4-[(2-methoxyanilino)methyl]-8-methylchromen-2-one?
The canonical SMILES for 7-hydroxy-4-[(2-methoxyanilino)methyl]-8-methylchromen-2-one is COc1ccccc1NCc1cc(=O)oc2c(C)c(O)ccc12.
What is the InChIKey of 7-hydroxy-4-[(2-methoxyanilino)methyl]-8-methylchromen-2-one?
The InChIKey is FMWMLMUCOOJHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4/c1-11-15(20)8-7-13-12(9-17(21)23-18(11)13)10-19-14-5-3-4-6-16(14)22-2/h3-9,19-20H,10H2,1-2H3.
What are the key properties of 7-hydroxy-4-[(2-methoxyanilino)methyl]-8-methylchromen-2-one?
7-hydroxy-4-[(2-methoxyanilino)methyl]-8-methylchromen-2-one has a molecular weight of 311.34 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-4-[(2-methoxyanilino)methyl]-8-methylchromen-2-one is sourced from PubChem (CID 9345359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).