N-[3-(4-ethoxy-3-methylphenyl)phenyl]-8-hydroxy-2-oxochromene-3-carboxamide

C25H21NO5 — CID 86650388

IUPACN-[3-(4-ethoxy-3-methylphenyl)phenyl]-8-hydroxy-2-oxochromene-3-carboxamide
SMILESCCOc1ccc(-c2cccc(NC(=O)c3cc4cccc(O)c4oc3=O)c2)cc1C
InChIInChI=1S/C25H21NO5/c1-3-30-22-11-10-17(12-15(22)2)16-6-4-8-19(13-16)26-24(28)20-14-18-7-5-9-21(27)23(18)31-25(20)29/h4-14,27H,3H2,1-2H3,(H,26,28)
InChIKeyQVYGNXBMZKQCPH-UHFFFAOYSA-N
MW415.45 g/mol
LogP5.13
Rot. Bonds5

About N-[3-(4-ethoxy-3-methylphenyl)phenyl]-8-hydroxy-2-oxochromene-3-carboxamide

N-[3-(4-ethoxy-3-methylphenyl)phenyl]-8-hydroxy-2-oxochromene-3-carboxamide (PubChem CID 86650388) has the molecular formula C25H21NO5 and a molecular weight of 415.45 g/mol. Its IUPAC name is N-[3-(4-ethoxy-3-methylphenyl)phenyl]-8-hydroxy-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[3-(4-ethoxy-3-methylphenyl)phenyl]-8-hydroxy-2-oxochromene-3-carboxamide
PubChem CID86650388
Molecular FormulaC25H21NO5
Molecular Weight415.45 g/mol
Exact Mass415.14
IUPAC NameN-[3-(4-ethoxy-3-methylphenyl)phenyl]-8-hydroxy-2-oxochromene-3-carboxamide
SMILESCCOc1ccc(-c2cccc(NC(=O)c3cc4cccc(O)c4oc3=O)c2)cc1C
InChIInChI=1S/C25H21NO5/c1-3-30-22-11-10-17(12-15(22)2)16-6-4-8-19(13-16)26-24(28)20-14-18-7-5-9-21(27)23(18)31-25(20)29/h4-14,27H,3H2,1-2H3,(H,26,28)
InChIKeyQVYGNXBMZKQCPH-UHFFFAOYSA-N
XLogP5.13
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.45
LogP ≤ 55.13
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 N-[3-(4-ethoxy-3-methylphenyl)phenyl]-8-hydroxy-2-oxochromene-3-carboxamide?
The IUPAC name of N-[3-(4-ethoxy-3-methylphenyl)phenyl]-8-hydroxy-2-oxochromene-3-carboxamide (CID 86650388) is N-[3-(4-ethoxy-3-methylphenyl)phenyl]-8-hydroxy-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[3-(4-ethoxy-3-methylphenyl)phenyl]-8-hydroxy-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[3-(4-ethoxy-3-methylphenyl)phenyl]-8-hydroxy-2-oxochromene-3-carboxamide is CCOc1ccc(-c2cccc(NC(=O)c3cc4cccc(O)c4oc3=O)c2)cc1C.
What is the InChIKey of N-[3-(4-ethoxy-3-methylphenyl)phenyl]-8-hydroxy-2-oxochromene-3-carboxamide?
The InChIKey is QVYGNXBMZKQCPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO5/c1-3-30-22-11-10-17(12-15(22)2)16-6-4-8-19(13-16)26-24(28)20-14-18-7-5-9-21(27)23(18)31-25(20)29/h4-14,27H,3H2,1-2H3,(H,26,28).
What are the key properties of N-[3-(4-ethoxy-3-methylphenyl)phenyl]-8-hydroxy-2-oxochromene-3-carboxamide?
N-[3-(4-ethoxy-3-methylphenyl)phenyl]-8-hydroxy-2-oxochromene-3-carboxamide has a molecular weight of 415.45 g/mol, XLogP of 5.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-ethoxy-3-methylphenyl)phenyl]-8-hydroxy-2-oxochromene-3-carboxamide is sourced from PubChem (CID 86650388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).