ethyl 2-(4-nitrophenyl)-3-phenylcyclopropane-1-carboxylate

C18H17NO4 — CID 142718690

IUPACethyl 2-(4-nitrophenyl)-3-phenylcyclopropane-1-carboxylate
SMILESCCOC(=O)C1C(c2ccccc2)C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H17NO4/c1-2-23-18(20)17-15(12-6-4-3-5-7-12)16(17)13-8-10-14(11-9-13)19(21)22/h3-11,15-17H,2H2,1H3
InChIKeyPKBRVVQJNZSOCE-UHFFFAOYSA-N
MW311.34 g/mol
LogP3.66
Rot. Bonds5

About ethyl 2-(4-nitrophenyl)-3-phenylcyclopropane-1-carboxylate

ethyl 2-(4-nitrophenyl)-3-phenylcyclopropane-1-carboxylate (PubChem CID 142718690) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is ethyl 2-(4-nitrophenyl)-3-phenylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-nitrophenyl)-3-phenylcyclopropane-1-carboxylate
PubChem CID142718690
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Nameethyl 2-(4-nitrophenyl)-3-phenylcyclopropane-1-carboxylate
SMILESCCOC(=O)C1C(c2ccccc2)C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H17NO4/c1-2-23-18(20)17-15(12-6-4-3-5-7-12)16(17)13-8-10-14(11-9-13)19(21)22/h3-11,15-17H,2H2,1H3
InChIKeyPKBRVVQJNZSOCE-UHFFFAOYSA-N
XLogP3.66
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.66
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'}

Analyze ethyl 2-(4-nitrophenyl)-3-phenylcyclopropane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

diethyl (1R,2S,3R,4S)-3,4-diphenylcyclobutane-1,2-dicarboxylate
CID 15261796
ethyl (1R,2R,3R)-2-(4-bromophenyl)-3-phenylcyclopropane-1-carboxylate
CID 90209349
ethyl 2-(2-methylphenyl)-3-phenylcyclopropane-1-carboxylate
CID 77467095
ethyl 2-(2-bromophenyl)-3-phenylcyclopropane-1-carboxylate
CID 142718704
ethyl (2S,4R,5R)-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate
CID 23239554
ethyl (2R,4R,5S)-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate
CID 102093716
ethyl 2-methoxy-3-phenylcyclopropane-1-carboxylate
CID 13065907
ethyl (2R,3R)-2-(4-nitrophenyl)-4,5-dioxo-1-phenylpyrrolidine-3-carboxylate
CID 7381056
ethyl 5-(4-nitrophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 15501175
ethyl (1R,6S,7R,8R)-1,3,5-trimethyl-8-(4-nitrophenyl)bicyclo[4.2.0]octa-2,4-diene-7-carboxylate
CID 101207472
ethyl 2,2-dimethyl-3-(4-nitrophenyl)-4-phenyl-1,3-oxazolidine-5-carboxylate
CID 101100110
ethyl 3-(4-nitrophenyl)-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 59667549

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-nitrophenyl)-3-phenylcyclopropane-1-carboxylate?
The IUPAC name of ethyl 2-(4-nitrophenyl)-3-phenylcyclopropane-1-carboxylate (CID 142718690) is ethyl 2-(4-nitrophenyl)-3-phenylcyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 2-(4-nitrophenyl)-3-phenylcyclopropane-1-carboxylate?
The canonical SMILES for ethyl 2-(4-nitrophenyl)-3-phenylcyclopropane-1-carboxylate is CCOC(=O)C1C(c2ccccc2)C1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 2-(4-nitrophenyl)-3-phenylcyclopropane-1-carboxylate?
The InChIKey is PKBRVVQJNZSOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4/c1-2-23-18(20)17-15(12-6-4-3-5-7-12)16(17)13-8-10-14(11-9-13)19(21)22/h3-11,15-17H,2H2,1H3.
What are the key properties of ethyl 2-(4-nitrophenyl)-3-phenylcyclopropane-1-carboxylate?
ethyl 2-(4-nitrophenyl)-3-phenylcyclopropane-1-carboxylate has a molecular weight of 311.34 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-nitrophenyl)-3-phenylcyclopropane-1-carboxylate is sourced from PubChem (CID 142718690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).