2-(2,6-dimethylanilino)-3-(4-nitrophenyl)furo[3,2-c]chromen-4-one

C25H18N2O5 — CID 11304853

IUPAC2-(2,6-dimethylanilino)-3-(4-nitrophenyl)furo[3,2-c]chromen-4-one
SMILESCc1cccc(C)c1Nc1oc2c(c1-c1ccc([N+](=O)[O-])cc1)c(=O)oc1ccccc12
InChIInChI=1S/C25H18N2O5/c1-14-6-5-7-15(2)22(14)26-24-20(16-10-12-17(13-11-16)27(29)30)21-23(32-24)18-8-3-4-9-19(18)31-25(21)28/h3-13,26H,1-2H3
InChIKeySDRLWXDJCXVWTP-UHFFFAOYSA-N
MW426.43 g/mol
LogP6.47
Rot. Bonds4

About 2-(2,6-dimethylanilino)-3-(4-nitrophenyl)furo[3,2-c]chromen-4-one

2-(2,6-dimethylanilino)-3-(4-nitrophenyl)furo[3,2-c]chromen-4-one (PubChem CID 11304853) has the molecular formula C25H18N2O5 and a molecular weight of 426.43 g/mol. Its IUPAC name is 2-(2,6-dimethylanilino)-3-(4-nitrophenyl)furo[3,2-c]chromen-4-one.

Molecular Properties

Compound Name2-(2,6-dimethylanilino)-3-(4-nitrophenyl)furo[3,2-c]chromen-4-one
PubChem CID11304853
Molecular FormulaC25H18N2O5
Molecular Weight426.43 g/mol
Exact Mass426.12
IUPAC Name2-(2,6-dimethylanilino)-3-(4-nitrophenyl)furo[3,2-c]chromen-4-one
SMILESCc1cccc(C)c1Nc1oc2c(c1-c1ccc([N+](=O)[O-])cc1)c(=O)oc1ccccc12
InChIInChI=1S/C25H18N2O5/c1-14-6-5-7-15(2)22(14)26-24-20(16-10-12-17(13-11-16)27(29)30)21-23(32-24)18-8-3-4-9-19(18)31-25(21)28/h3-13,26H,1-2H3
InChIKeySDRLWXDJCXVWTP-UHFFFAOYSA-N
XLogP6.47
TPSA98.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.43
LogP ≤ 56.47
H-Bond Donors ≤ 51
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 2-(2,6-dimethylanilino)-3-(4-nitrophenyl)furo[3,2-c]chromen-4-one?
The IUPAC name of 2-(2,6-dimethylanilino)-3-(4-nitrophenyl)furo[3,2-c]chromen-4-one (CID 11304853) is 2-(2,6-dimethylanilino)-3-(4-nitrophenyl)furo[3,2-c]chromen-4-one.
What is the SMILES notation for 2-(2,6-dimethylanilino)-3-(4-nitrophenyl)furo[3,2-c]chromen-4-one?
The canonical SMILES for 2-(2,6-dimethylanilino)-3-(4-nitrophenyl)furo[3,2-c]chromen-4-one is Cc1cccc(C)c1Nc1oc2c(c1-c1ccc([N+](=O)[O-])cc1)c(=O)oc1ccccc12.
What is the InChIKey of 2-(2,6-dimethylanilino)-3-(4-nitrophenyl)furo[3,2-c]chromen-4-one?
The InChIKey is SDRLWXDJCXVWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N2O5/c1-14-6-5-7-15(2)22(14)26-24-20(16-10-12-17(13-11-16)27(29)30)21-23(32-24)18-8-3-4-9-19(18)31-25(21)28/h3-13,26H,1-2H3.
What are the key properties of 2-(2,6-dimethylanilino)-3-(4-nitrophenyl)furo[3,2-c]chromen-4-one?
2-(2,6-dimethylanilino)-3-(4-nitrophenyl)furo[3,2-c]chromen-4-one has a molecular weight of 426.43 g/mol, XLogP of 6.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethylanilino)-3-(4-nitrophenyl)furo[3,2-c]chromen-4-one is sourced from PubChem (CID 11304853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).