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

C23H20N2O5 — CID 11200525

IUPAC2-(cyclohexylamino)-3-(4-nitrophenyl)furo[3,2-c]chromen-4-one
SMILESO=c1oc2ccccc2c2oc(NC3CCCCC3)c(-c3ccc([N+](=O)[O-])cc3)c12
InChIInChI=1S/C23H20N2O5/c26-23-20-19(14-10-12-16(13-11-14)25(27)28)22(24-15-6-2-1-3-7-15)30-21(20)17-8-4-5-9-18(17)29-23/h4-5,8-13,15,24H,1-3,6-7H2
InChIKeyYZTOHZJCMWOLBE-UHFFFAOYSA-N
MW404.42 g/mol
LogP5.86
Rot. Bonds4

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

2-(cyclohexylamino)-3-(4-nitrophenyl)furo[3,2-c]chromen-4-one (PubChem CID 11200525) has the molecular formula C23H20N2O5 and a molecular weight of 404.42 g/mol. Its IUPAC name is 2-(cyclohexylamino)-3-(4-nitrophenyl)furo[3,2-c]chromen-4-one.

Molecular Properties

Compound Name2-(cyclohexylamino)-3-(4-nitrophenyl)furo[3,2-c]chromen-4-one
PubChem CID11200525
Molecular FormulaC23H20N2O5
Molecular Weight404.42 g/mol
Exact Mass404.14
IUPAC Name2-(cyclohexylamino)-3-(4-nitrophenyl)furo[3,2-c]chromen-4-one
SMILESO=c1oc2ccccc2c2oc(NC3CCCCC3)c(-c3ccc([N+](=O)[O-])cc3)c12
InChIInChI=1S/C23H20N2O5/c26-23-20-19(14-10-12-16(13-11-14)25(27)28)22(24-15-6-2-1-3-7-15)30-21(20)17-8-4-5-9-18(17)29-23/h4-5,8-13,15,24H,1-3,6-7H2
InChIKeyYZTOHZJCMWOLBE-UHFFFAOYSA-N
XLogP5.86
TPSA98.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.42
LogP ≤ 55.86
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-(cyclohexylamino)-3-(4-nitrophenyl)furo[3,2-c]chromen-4-one?
The IUPAC name of 2-(cyclohexylamino)-3-(4-nitrophenyl)furo[3,2-c]chromen-4-one (CID 11200525) is 2-(cyclohexylamino)-3-(4-nitrophenyl)furo[3,2-c]chromen-4-one.
What is the SMILES notation for 2-(cyclohexylamino)-3-(4-nitrophenyl)furo[3,2-c]chromen-4-one?
The canonical SMILES for 2-(cyclohexylamino)-3-(4-nitrophenyl)furo[3,2-c]chromen-4-one is O=c1oc2ccccc2c2oc(NC3CCCCC3)c(-c3ccc([N+](=O)[O-])cc3)c12.
What is the InChIKey of 2-(cyclohexylamino)-3-(4-nitrophenyl)furo[3,2-c]chromen-4-one?
The InChIKey is YZTOHZJCMWOLBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O5/c26-23-20-19(14-10-12-16(13-11-14)25(27)28)22(24-15-6-2-1-3-7-15)30-21(20)17-8-4-5-9-18(17)29-23/h4-5,8-13,15,24H,1-3,6-7H2.
What are the key properties of 2-(cyclohexylamino)-3-(4-nitrophenyl)furo[3,2-c]chromen-4-one?
2-(cyclohexylamino)-3-(4-nitrophenyl)furo[3,2-c]chromen-4-one has a molecular weight of 404.42 g/mol, XLogP of 5.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylamino)-3-(4-nitrophenyl)furo[3,2-c]chromen-4-one is sourced from PubChem (CID 11200525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).