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

C21H17NO5 — CID 44541529

IUPAC2-butyl-3-(4-nitrophenyl)furo[3,2-c]chromen-4-one
SMILESCCCCc1oc2c(c1-c1ccc([N+](=O)[O-])cc1)c(=O)oc1ccccc12
InChIInChI=1S/C21H17NO5/c1-2-3-7-17-18(13-9-11-14(12-10-13)22(24)25)19-20(26-17)15-6-4-5-8-16(15)27-21(19)23/h4-6,8-12H,2-3,7H2,1H3
InChIKeyMYHSJJKIOGOSRZ-UHFFFAOYSA-N
MW363.37 g/mol
LogP5.46
Rot. Bonds5

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

2-butyl-3-(4-nitrophenyl)furo[3,2-c]chromen-4-one (PubChem CID 44541529) has the molecular formula C21H17NO5 and a molecular weight of 363.37 g/mol. Its IUPAC name is 2-butyl-3-(4-nitrophenyl)furo[3,2-c]chromen-4-one.

Molecular Properties

Compound Name2-butyl-3-(4-nitrophenyl)furo[3,2-c]chromen-4-one
PubChem CID44541529
Molecular FormulaC21H17NO5
Molecular Weight363.37 g/mol
Exact Mass363.11
IUPAC Name2-butyl-3-(4-nitrophenyl)furo[3,2-c]chromen-4-one
SMILESCCCCc1oc2c(c1-c1ccc([N+](=O)[O-])cc1)c(=O)oc1ccccc12
InChIInChI=1S/C21H17NO5/c1-2-3-7-17-18(13-9-11-14(12-10-13)22(24)25)19-20(26-17)15-6-4-5-8-16(15)27-21(19)23/h4-6,8-12H,2-3,7H2,1H3
InChIKeyMYHSJJKIOGOSRZ-UHFFFAOYSA-N
XLogP5.46
TPSA86.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.37
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

5-butyl-4-(4-nitrophenyl)-3-phenyl-1,2-oxazole
CID 135031959
3-butyl-2-nitro-1-benzofuran
CID 71501525
5,6,11,12-tetrakis(4-nitrophenyl)tetracene
CID 71427655
3,4-dimethylpyrano[3,2-c]chromene-2,5-dione
CID 23605341
2-ethyl-7-methoxy-3-(4-nitrophenyl)-1-benzofuran
CID 139838402
2-(4-nitrophenyl)chromen-4-one
CID 622510
9-butylbenzo[c]chromen-6-one
CID 102375140
9-butyl-7-trimethylsilylbenzo[c]chromen-6-one
CID 102575642
2-butyl-3-methylchromen-4-one
CID 174299593
4-amino-2-(3-nitrophenyl)chromeno[3,4-c]pyridin-5-one
CID 630499
3-(4-methoxyphenyl)-2-(2-methylanilino)furo[3,2-c]chromen-4-one
CID 18887609
2-anilino-3-(4-fluorophenyl)furo[3,2-c]chromen-4-one
CID 18887562

Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-(4-nitrophenyl)furo[3,2-c]chromen-4-one?
The IUPAC name of 2-butyl-3-(4-nitrophenyl)furo[3,2-c]chromen-4-one (CID 44541529) is 2-butyl-3-(4-nitrophenyl)furo[3,2-c]chromen-4-one.
What is the SMILES notation for 2-butyl-3-(4-nitrophenyl)furo[3,2-c]chromen-4-one?
The canonical SMILES for 2-butyl-3-(4-nitrophenyl)furo[3,2-c]chromen-4-one is CCCCc1oc2c(c1-c1ccc([N+](=O)[O-])cc1)c(=O)oc1ccccc12.
What is the InChIKey of 2-butyl-3-(4-nitrophenyl)furo[3,2-c]chromen-4-one?
The InChIKey is MYHSJJKIOGOSRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO5/c1-2-3-7-17-18(13-9-11-14(12-10-13)22(24)25)19-20(26-17)15-6-4-5-8-16(15)27-21(19)23/h4-6,8-12H,2-3,7H2,1H3.
What are the key properties of 2-butyl-3-(4-nitrophenyl)furo[3,2-c]chromen-4-one?
2-butyl-3-(4-nitrophenyl)furo[3,2-c]chromen-4-one has a molecular weight of 363.37 g/mol, XLogP of 5.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-(4-nitrophenyl)furo[3,2-c]chromen-4-one is sourced from PubChem (CID 44541529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).