4-(3-hydroxy-4-methoxy-N-methylanilino)chromen-2-one

C17H15NO4 — CID 134163558

IUPAC4-(3-hydroxy-4-methoxy-N-methylanilino)chromen-2-one
SMILESCOc1ccc(N(C)c2cc(=O)oc3ccccc23)cc1O
InChIInChI=1S/C17H15NO4/c1-18(11-7-8-16(21-2)14(19)9-11)13-10-17(20)22-15-6-4-3-5-12(13)15/h3-10,19H,1-2H3
InChIKeyRYPRBMJTFFTZNM-UHFFFAOYSA-N
MW297.31 g/mol
LogP3.28
Rot. Bonds3

About 4-(3-hydroxy-4-methoxy-N-methylanilino)chromen-2-one

4-(3-hydroxy-4-methoxy-N-methylanilino)chromen-2-one (PubChem CID 134163558) has the molecular formula C17H15NO4 and a molecular weight of 297.31 g/mol. Its IUPAC name is 4-(3-hydroxy-4-methoxy-N-methylanilino)chromen-2-one.

Molecular Properties

Compound Name4-(3-hydroxy-4-methoxy-N-methylanilino)chromen-2-one
PubChem CID134163558
Molecular FormulaC17H15NO4
Molecular Weight297.31 g/mol
Exact Mass297.10
IUPAC Name4-(3-hydroxy-4-methoxy-N-methylanilino)chromen-2-one
SMILESCOc1ccc(N(C)c2cc(=O)oc3ccccc23)cc1O
InChIInChI=1S/C17H15NO4/c1-18(11-7-8-16(21-2)14(19)9-11)13-10-17(20)22-15-6-4-3-5-12(13)15/h3-10,19H,1-2H3
InChIKeyRYPRBMJTFFTZNM-UHFFFAOYSA-N
XLogP3.28
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 53.28
H-Bond Donors ≤ 51
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 4-(3-hydroxy-4-methoxy-N-methylanilino)chromen-2-one?
The IUPAC name of 4-(3-hydroxy-4-methoxy-N-methylanilino)chromen-2-one (CID 134163558) is 4-(3-hydroxy-4-methoxy-N-methylanilino)chromen-2-one.
What is the SMILES notation for 4-(3-hydroxy-4-methoxy-N-methylanilino)chromen-2-one?
The canonical SMILES for 4-(3-hydroxy-4-methoxy-N-methylanilino)chromen-2-one is COc1ccc(N(C)c2cc(=O)oc3ccccc23)cc1O.
What is the InChIKey of 4-(3-hydroxy-4-methoxy-N-methylanilino)chromen-2-one?
The InChIKey is RYPRBMJTFFTZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4/c1-18(11-7-8-16(21-2)14(19)9-11)13-10-17(20)22-15-6-4-3-5-12(13)15/h3-10,19H,1-2H3.
What are the key properties of 4-(3-hydroxy-4-methoxy-N-methylanilino)chromen-2-one?
4-(3-hydroxy-4-methoxy-N-methylanilino)chromen-2-one has a molecular weight of 297.31 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxy-4-methoxy-N-methylanilino)chromen-2-one is sourced from PubChem (CID 134163558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).