[3-(4-butylanilino)-2,3-dihydro-1-benzofuran-2-yl]-(4-nitrophenyl)methanone

C25H24N2O4 — CID 23851788

IUPAC[3-(4-butylanilino)-2,3-dihydro-1-benzofuran-2-yl]-(4-nitrophenyl)methanone
SMILESCCCCc1ccc(NC2c3ccccc3OC2C(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C25H24N2O4/c1-2-3-6-17-9-13-19(14-10-17)26-23-21-7-4-5-8-22(21)31-25(23)24(28)18-11-15-20(16-12-18)27(29)30/h4-5,7-16,23,25-26H,2-3,6H2,1H3
InChIKeyQJGRYDOYDNYMNT-UHFFFAOYSA-N
MW416.48 g/mol
LogP5.73
Rot. Bonds8

About [3-(4-butylanilino)-2,3-dihydro-1-benzofuran-2-yl]-(4-nitrophenyl)methanone

[3-(4-butylanilino)-2,3-dihydro-1-benzofuran-2-yl]-(4-nitrophenyl)methanone (PubChem CID 23851788) has the molecular formula C25H24N2O4 and a molecular weight of 416.48 g/mol. Its IUPAC name is [3-(4-butylanilino)-2,3-dihydro-1-benzofuran-2-yl]-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name[3-(4-butylanilino)-2,3-dihydro-1-benzofuran-2-yl]-(4-nitrophenyl)methanone
PubChem CID23851788
Molecular FormulaC25H24N2O4
Molecular Weight416.48 g/mol
Exact Mass416.17
IUPAC Name[3-(4-butylanilino)-2,3-dihydro-1-benzofuran-2-yl]-(4-nitrophenyl)methanone
SMILESCCCCc1ccc(NC2c3ccccc3OC2C(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C25H24N2O4/c1-2-3-6-17-9-13-19(14-10-17)26-23-21-7-4-5-8-22(21)31-25(23)24(28)18-11-15-20(16-12-18)27(29)30/h4-5,7-16,23,25-26H,2-3,6H2,1H3
InChIKeyQJGRYDOYDNYMNT-UHFFFAOYSA-N
XLogP5.73
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.48
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 [3-(4-butylanilino)-2,3-dihydro-1-benzofuran-2-yl]-(4-nitrophenyl)methanone?
The IUPAC name of [3-(4-butylanilino)-2,3-dihydro-1-benzofuran-2-yl]-(4-nitrophenyl)methanone (CID 23851788) is [3-(4-butylanilino)-2,3-dihydro-1-benzofuran-2-yl]-(4-nitrophenyl)methanone.
What is the SMILES notation for [3-(4-butylanilino)-2,3-dihydro-1-benzofuran-2-yl]-(4-nitrophenyl)methanone?
The canonical SMILES for [3-(4-butylanilino)-2,3-dihydro-1-benzofuran-2-yl]-(4-nitrophenyl)methanone is CCCCc1ccc(NC2c3ccccc3OC2C(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of [3-(4-butylanilino)-2,3-dihydro-1-benzofuran-2-yl]-(4-nitrophenyl)methanone?
The InChIKey is QJGRYDOYDNYMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O4/c1-2-3-6-17-9-13-19(14-10-17)26-23-21-7-4-5-8-22(21)31-25(23)24(28)18-11-15-20(16-12-18)27(29)30/h4-5,7-16,23,25-26H,2-3,6H2,1H3.
What are the key properties of [3-(4-butylanilino)-2,3-dihydro-1-benzofuran-2-yl]-(4-nitrophenyl)methanone?
[3-(4-butylanilino)-2,3-dihydro-1-benzofuran-2-yl]-(4-nitrophenyl)methanone has a molecular weight of 416.48 g/mol, XLogP of 5.73, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-butylanilino)-2,3-dihydro-1-benzofuran-2-yl]-(4-nitrophenyl)methanone is sourced from PubChem (CID 23851788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).