5,6-dihydroxy-2-[[(4-methylphenyl)methylamino]methyl]chromen-4-one

C18H17NO4 — CID 54583674

IUPAC5,6-dihydroxy-2-[[(4-methylphenyl)methylamino]methyl]chromen-4-one
SMILESCc1ccc(CNCc2cc(=O)c3c(O)c(O)ccc3o2)cc1
InChIInChI=1S/C18H17NO4/c1-11-2-4-12(5-3-11)9-19-10-13-8-15(21)17-16(23-13)7-6-14(20)18(17)22/h2-8,19-20,22H,9-10H2,1H3
InChIKeyGQGPNJLDZZYSMJ-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.80
Rot. Bonds4

About 5,6-dihydroxy-2-[[(4-methylphenyl)methylamino]methyl]chromen-4-one

5,6-dihydroxy-2-[[(4-methylphenyl)methylamino]methyl]chromen-4-one (PubChem CID 54583674) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is 5,6-dihydroxy-2-[[(4-methylphenyl)methylamino]methyl]chromen-4-one.

Molecular Properties

Compound Name5,6-dihydroxy-2-[[(4-methylphenyl)methylamino]methyl]chromen-4-one
PubChem CID54583674
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name5,6-dihydroxy-2-[[(4-methylphenyl)methylamino]methyl]chromen-4-one
SMILESCc1ccc(CNCc2cc(=O)c3c(O)c(O)ccc3o2)cc1
InChIInChI=1S/C18H17NO4/c1-11-2-4-12(5-3-11)9-19-10-13-8-15(21)17-16(23-13)7-6-14(20)18(17)22/h2-8,19-20,22H,9-10H2,1H3
InChIKeyGQGPNJLDZZYSMJ-UHFFFAOYSA-N
XLogP2.80
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,6-dihydroxy-2-[[(4-methylphenyl)methylamino]methyl]chromen-4-one?
The IUPAC name of 5,6-dihydroxy-2-[[(4-methylphenyl)methylamino]methyl]chromen-4-one (CID 54583674) is 5,6-dihydroxy-2-[[(4-methylphenyl)methylamino]methyl]chromen-4-one.
What is the SMILES notation for 5,6-dihydroxy-2-[[(4-methylphenyl)methylamino]methyl]chromen-4-one?
The canonical SMILES for 5,6-dihydroxy-2-[[(4-methylphenyl)methylamino]methyl]chromen-4-one is Cc1ccc(CNCc2cc(=O)c3c(O)c(O)ccc3o2)cc1.
What is the InChIKey of 5,6-dihydroxy-2-[[(4-methylphenyl)methylamino]methyl]chromen-4-one?
The InChIKey is GQGPNJLDZZYSMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4/c1-11-2-4-12(5-3-11)9-19-10-13-8-15(21)17-16(23-13)7-6-14(20)18(17)22/h2-8,19-20,22H,9-10H2,1H3.
What are the key properties of 5,6-dihydroxy-2-[[(4-methylphenyl)methylamino]methyl]chromen-4-one?
5,6-dihydroxy-2-[[(4-methylphenyl)methylamino]methyl]chromen-4-one has a molecular weight of 311.34 g/mol, XLogP of 2.80, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dihydroxy-2-[[(4-methylphenyl)methylamino]methyl]chromen-4-one is sourced from PubChem (CID 54583674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).