(4-nitrophenyl)methyl 1-(3-fluorophenyl)cyclopentane-1-carboxylate

C19H18FNO4 — CID 2458666

IUPAC(4-nitrophenyl)methyl 1-(3-fluorophenyl)cyclopentane-1-carboxylate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)C1(c2cccc(F)c2)CCCC1
InChIInChI=1S/C19H18FNO4/c20-16-5-3-4-15(12-16)19(10-1-2-11-19)18(22)25-13-14-6-8-17(9-7-14)21(23)24/h3-9,12H,1-2,10-11,13H2
InChIKeyXIRFEKGTEKYELH-UHFFFAOYSA-N
MW343.35 g/mol
LogP4.29
Rot. Bonds5

About (4-nitrophenyl)methyl 1-(3-fluorophenyl)cyclopentane-1-carboxylate

(4-nitrophenyl)methyl 1-(3-fluorophenyl)cyclopentane-1-carboxylate (PubChem CID 2458666) has the molecular formula C19H18FNO4 and a molecular weight of 343.35 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 1-(3-fluorophenyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 1-(3-fluorophenyl)cyclopentane-1-carboxylate
PubChem CID2458666
Molecular FormulaC19H18FNO4
Molecular Weight343.35 g/mol
Exact Mass343.12
IUPAC Name(4-nitrophenyl)methyl 1-(3-fluorophenyl)cyclopentane-1-carboxylate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)C1(c2cccc(F)c2)CCCC1
InChIInChI=1S/C19H18FNO4/c20-16-5-3-4-15(12-16)19(10-1-2-11-19)18(22)25-13-14-6-8-17(9-7-14)21(23)24/h3-9,12H,1-2,10-11,13H2
InChIKeyXIRFEKGTEKYELH-UHFFFAOYSA-N
XLogP4.29
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (4-nitrophenyl)methyl 1-(3-fluorophenyl)cyclopentane-1-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl 1-(3-fluorophenyl)cyclopentane-1-carboxylate (CID 2458666) is (4-nitrophenyl)methyl 1-(3-fluorophenyl)cyclopentane-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl 1-(3-fluorophenyl)cyclopentane-1-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl 1-(3-fluorophenyl)cyclopentane-1-carboxylate is O=C(OCc1ccc([N+](=O)[O-])cc1)C1(c2cccc(F)c2)CCCC1.
What is the InChIKey of (4-nitrophenyl)methyl 1-(3-fluorophenyl)cyclopentane-1-carboxylate?
The InChIKey is XIRFEKGTEKYELH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO4/c20-16-5-3-4-15(12-16)19(10-1-2-11-19)18(22)25-13-14-6-8-17(9-7-14)21(23)24/h3-9,12H,1-2,10-11,13H2.
What are the key properties of (4-nitrophenyl)methyl 1-(3-fluorophenyl)cyclopentane-1-carboxylate?
(4-nitrophenyl)methyl 1-(3-fluorophenyl)cyclopentane-1-carboxylate has a molecular weight of 343.35 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 1-(3-fluorophenyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 2458666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).