[(3R)-3-(2-fluorophenyl)pentyl] 4-(4-nitrophenyl)benzoate

C48H44F2N2O8 — CID 139052694

IUPAC[(3R)-3-(2-fluorophenyl)pentyl] 4-(4-nitrophenyl)benzoate
SMILESCCC(CCOC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1)c1ccccc1F.CC[C@H](CCOC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1)c1ccccc1F
InChIInChI=1S/2C24H22FNO4/c2*1-2-17(22-5-3-4-6-23(22)25)15-16-30-24(27)20-9-7-18(8-10-20)19-11-13-21(14-12-19)26(28)29/h2*3-14,17H,2,15-16H2,1H3/t17-;/m1./s1
InChIKeyZKVDMSPJEGWBNW-UNTBIKODSA-N
MW814.88 g/mol
LogP12.28
Rot. Bonds16

About [(3R)-3-(2-fluorophenyl)pentyl] 4-(4-nitrophenyl)benzoate

[(3R)-3-(2-fluorophenyl)pentyl] 4-(4-nitrophenyl)benzoate (PubChem CID 139052694) has the molecular formula C48H44F2N2O8 and a molecular weight of 814.88 g/mol. Its IUPAC name is [(3R)-3-(2-fluorophenyl)pentyl] 4-(4-nitrophenyl)benzoate.

Molecular Properties

Compound Name[(3R)-3-(2-fluorophenyl)pentyl] 4-(4-nitrophenyl)benzoate
PubChem CID139052694
Molecular FormulaC48H44F2N2O8
Molecular Weight814.88 g/mol
Exact Mass814.31
IUPAC Name[(3R)-3-(2-fluorophenyl)pentyl] 4-(4-nitrophenyl)benzoate
SMILESCCC(CCOC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1)c1ccccc1F.CC[C@H](CCOC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1)c1ccccc1F
InChIInChI=1S/2C24H22FNO4/c2*1-2-17(22-5-3-4-6-23(22)25)15-16-30-24(27)20-9-7-18(8-10-20)19-11-13-21(14-12-19)26(28)29/h2*3-14,17H,2,15-16H2,1H3/t17-;/m1./s1
InChIKeyZKVDMSPJEGWBNW-UNTBIKODSA-N
XLogP12.28
TPSA138.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.88
LogP ≤ 512.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 [(3R)-3-(2-fluorophenyl)pentyl] 4-(4-nitrophenyl)benzoate?
The IUPAC name of [(3R)-3-(2-fluorophenyl)pentyl] 4-(4-nitrophenyl)benzoate (CID 139052694) is [(3R)-3-(2-fluorophenyl)pentyl] 4-(4-nitrophenyl)benzoate.
What is the SMILES notation for [(3R)-3-(2-fluorophenyl)pentyl] 4-(4-nitrophenyl)benzoate?
The canonical SMILES for [(3R)-3-(2-fluorophenyl)pentyl] 4-(4-nitrophenyl)benzoate is CCC(CCOC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1)c1ccccc1F.CC[C@H](CCOC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1)c1ccccc1F.
What is the InChIKey of [(3R)-3-(2-fluorophenyl)pentyl] 4-(4-nitrophenyl)benzoate?
The InChIKey is ZKVDMSPJEGWBNW-UNTBIKODSA-N. The full InChI is InChI=1S/2C24H22FNO4/c2*1-2-17(22-5-3-4-6-23(22)25)15-16-30-24(27)20-9-7-18(8-10-20)19-11-13-21(14-12-19)26(28)29/h2*3-14,17H,2,15-16H2,1H3/t17-;/m1./s1.
What are the key properties of [(3R)-3-(2-fluorophenyl)pentyl] 4-(4-nitrophenyl)benzoate?
[(3R)-3-(2-fluorophenyl)pentyl] 4-(4-nitrophenyl)benzoate has a molecular weight of 814.88 g/mol, XLogP of 12.28, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-(2-fluorophenyl)pentyl] 4-(4-nitrophenyl)benzoate is sourced from PubChem (CID 139052694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).