4-methyl-8-(4-nitrobenzoyl)-9-phenylfuro[2,3-h]chromen-2-one

C25H15NO6 — CID 13133909

IUPAC4-methyl-8-(4-nitrobenzoyl)-9-phenylfuro[2,3-h]chromen-2-one
SMILESCc1cc(=O)oc2c1ccc1oc(C(=O)c3ccc([N+](=O)[O-])cc3)c(-c3ccccc3)c12
InChIInChI=1S/C25H15NO6/c1-14-13-20(27)32-24-18(14)11-12-19-22(24)21(15-5-3-2-4-6-15)25(31-19)23(28)16-7-9-17(10-8-16)26(29)30/h2-13H,1H3
InChIKeySSIFDQPDUDNBET-UHFFFAOYSA-N
MW425.40 g/mol
LogP5.65
Rot. Bonds4

About 4-methyl-8-(4-nitrobenzoyl)-9-phenylfuro[2,3-h]chromen-2-one

4-methyl-8-(4-nitrobenzoyl)-9-phenylfuro[2,3-h]chromen-2-one (PubChem CID 13133909) has the molecular formula C25H15NO6 and a molecular weight of 425.40 g/mol. Its IUPAC name is 4-methyl-8-(4-nitrobenzoyl)-9-phenylfuro[2,3-h]chromen-2-one.

Molecular Properties

Compound Name4-methyl-8-(4-nitrobenzoyl)-9-phenylfuro[2,3-h]chromen-2-one
PubChem CID13133909
Molecular FormulaC25H15NO6
Molecular Weight425.40 g/mol
Exact Mass425.09
IUPAC Name4-methyl-8-(4-nitrobenzoyl)-9-phenylfuro[2,3-h]chromen-2-one
SMILESCc1cc(=O)oc2c1ccc1oc(C(=O)c3ccc([N+](=O)[O-])cc3)c(-c3ccccc3)c12
InChIInChI=1S/C25H15NO6/c1-14-13-20(27)32-24-18(14)11-12-19-22(24)21(15-5-3-2-4-6-15)25(31-19)23(28)16-7-9-17(10-8-16)26(29)30/h2-13H,1H3
InChIKeySSIFDQPDUDNBET-UHFFFAOYSA-N
XLogP5.65
TPSA103.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.40
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-8-(4-nitrobenzoyl)-9-phenylfuro[2,3-h]chromen-2-one?
The IUPAC name of 4-methyl-8-(4-nitrobenzoyl)-9-phenylfuro[2,3-h]chromen-2-one (CID 13133909) is 4-methyl-8-(4-nitrobenzoyl)-9-phenylfuro[2,3-h]chromen-2-one.
What is the SMILES notation for 4-methyl-8-(4-nitrobenzoyl)-9-phenylfuro[2,3-h]chromen-2-one?
The canonical SMILES for 4-methyl-8-(4-nitrobenzoyl)-9-phenylfuro[2,3-h]chromen-2-one is Cc1cc(=O)oc2c1ccc1oc(C(=O)c3ccc([N+](=O)[O-])cc3)c(-c3ccccc3)c12.
What is the InChIKey of 4-methyl-8-(4-nitrobenzoyl)-9-phenylfuro[2,3-h]chromen-2-one?
The InChIKey is SSIFDQPDUDNBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15NO6/c1-14-13-20(27)32-24-18(14)11-12-19-22(24)21(15-5-3-2-4-6-15)25(31-19)23(28)16-7-9-17(10-8-16)26(29)30/h2-13H,1H3.
What are the key properties of 4-methyl-8-(4-nitrobenzoyl)-9-phenylfuro[2,3-h]chromen-2-one?
4-methyl-8-(4-nitrobenzoyl)-9-phenylfuro[2,3-h]chromen-2-one has a molecular weight of 425.40 g/mol, XLogP of 5.65, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-8-(4-nitrobenzoyl)-9-phenylfuro[2,3-h]chromen-2-one is sourced from PubChem (CID 13133909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).