methyl 2-[4-(4-nitrophenyl)benzoyl]cyclopentane-1-carboxylate

C20H19NO5 — CID 138108991

IUPACmethyl 2-[4-(4-nitrophenyl)benzoyl]cyclopentane-1-carboxylate
SMILESCOC(=O)C1CCCC1C(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C20H19NO5/c1-26-20(23)18-4-2-3-17(18)19(22)15-7-5-13(6-8-15)14-9-11-16(12-10-14)21(24)25/h5-12,17-18H,2-4H2,1H3
InChIKeyYTSJGXXHOSCZHT-UHFFFAOYSA-N
MW353.37 g/mol
LogP4.03
Rot. Bonds5

About methyl 2-[4-(4-nitrophenyl)benzoyl]cyclopentane-1-carboxylate

methyl 2-[4-(4-nitrophenyl)benzoyl]cyclopentane-1-carboxylate (PubChem CID 138108991) has the molecular formula C20H19NO5 and a molecular weight of 353.37 g/mol. Its IUPAC name is methyl 2-[4-(4-nitrophenyl)benzoyl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-(4-nitrophenyl)benzoyl]cyclopentane-1-carboxylate
PubChem CID138108991
Molecular FormulaC20H19NO5
Molecular Weight353.37 g/mol
Exact Mass353.13
IUPAC Namemethyl 2-[4-(4-nitrophenyl)benzoyl]cyclopentane-1-carboxylate
SMILESCOC(=O)C1CCCC1C(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C20H19NO5/c1-26-20(23)18-4-2-3-17(18)19(22)15-7-5-13(6-8-15)14-9-11-16(12-10-14)21(24)25/h5-12,17-18H,2-4H2,1H3
InChIKeyYTSJGXXHOSCZHT-UHFFFAOYSA-N
XLogP4.03
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 54.03
H-Bond Donors ≤ 50
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 methyl 2-[4-(4-nitrophenyl)benzoyl]cyclopentane-1-carboxylate?
The IUPAC name of methyl 2-[4-(4-nitrophenyl)benzoyl]cyclopentane-1-carboxylate (CID 138108991) is methyl 2-[4-(4-nitrophenyl)benzoyl]cyclopentane-1-carboxylate.
What is the SMILES notation for methyl 2-[4-(4-nitrophenyl)benzoyl]cyclopentane-1-carboxylate?
The canonical SMILES for methyl 2-[4-(4-nitrophenyl)benzoyl]cyclopentane-1-carboxylate is COC(=O)C1CCCC1C(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of methyl 2-[4-(4-nitrophenyl)benzoyl]cyclopentane-1-carboxylate?
The InChIKey is YTSJGXXHOSCZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO5/c1-26-20(23)18-4-2-3-17(18)19(22)15-7-5-13(6-8-15)14-9-11-16(12-10-14)21(24)25/h5-12,17-18H,2-4H2,1H3.
What are the key properties of methyl 2-[4-(4-nitrophenyl)benzoyl]cyclopentane-1-carboxylate?
methyl 2-[4-(4-nitrophenyl)benzoyl]cyclopentane-1-carboxylate has a molecular weight of 353.37 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(4-nitrophenyl)benzoyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 138108991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).