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

C27H21NO4 — CID 58008436

IUPAC8-[4-(dimethylamino)benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one
SMILESCc1cc(=O)oc2c1ccc1oc(C(=O)c3ccc(N(C)C)cc3)c(-c3ccccc3)c12
InChIInChI=1S/C27H21NO4/c1-16-15-22(29)32-26-20(16)13-14-21-24(26)23(17-7-5-4-6-8-17)27(31-21)25(30)18-9-11-19(12-10-18)28(2)3/h4-15H,1-3H3
InChIKeyJGZWTBDJBHQPFF-UHFFFAOYSA-N
MW423.47 g/mol
LogP5.81
Rot. Bonds4

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

8-[4-(dimethylamino)benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one (PubChem CID 58008436) has the molecular formula C27H21NO4 and a molecular weight of 423.47 g/mol. Its IUPAC name is 8-[4-(dimethylamino)benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one.

Molecular Properties

Compound Name8-[4-(dimethylamino)benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one
PubChem CID58008436
Molecular FormulaC27H21NO4
Molecular Weight423.47 g/mol
Exact Mass423.15
IUPAC Name8-[4-(dimethylamino)benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one
SMILESCc1cc(=O)oc2c1ccc1oc(C(=O)c3ccc(N(C)C)cc3)c(-c3ccccc3)c12
InChIInChI=1S/C27H21NO4/c1-16-15-22(29)32-26-20(16)13-14-21-24(26)23(17-7-5-4-6-8-17)27(31-21)25(30)18-9-11-19(12-10-18)28(2)3/h4-15H,1-3H3
InChIKeyJGZWTBDJBHQPFF-UHFFFAOYSA-N
XLogP5.81
TPSA63.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.47
LogP ≤ 55.81
H-Bond Donors ≤ 50
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 8-[4-(dimethylamino)benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one?
The IUPAC name of 8-[4-(dimethylamino)benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one (CID 58008436) is 8-[4-(dimethylamino)benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one.
What is the SMILES notation for 8-[4-(dimethylamino)benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one?
The canonical SMILES for 8-[4-(dimethylamino)benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one is Cc1cc(=O)oc2c1ccc1oc(C(=O)c3ccc(N(C)C)cc3)c(-c3ccccc3)c12.
What is the InChIKey of 8-[4-(dimethylamino)benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one?
The InChIKey is JGZWTBDJBHQPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21NO4/c1-16-15-22(29)32-26-20(16)13-14-21-24(26)23(17-7-5-4-6-8-17)27(31-21)25(30)18-9-11-19(12-10-18)28(2)3/h4-15H,1-3H3.
What are the key properties of 8-[4-(dimethylamino)benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one?
8-[4-(dimethylamino)benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one has a molecular weight of 423.47 g/mol, XLogP of 5.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(dimethylamino)benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one is sourced from PubChem (CID 58008436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).