methyl 2-(4-nitrophenyl)-1,3-diphenylcycloprop-2-ene-1-carboxylate

C23H17NO4 — CID 72551410

IUPACmethyl 2-(4-nitrophenyl)-1,3-diphenylcycloprop-2-ene-1-carboxylate
SMILESCOC(=O)C1(c2ccccc2)C(c2ccccc2)=C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H17NO4/c1-28-22(25)23(18-10-6-3-7-11-18)20(16-8-4-2-5-9-16)21(23)17-12-14-19(15-13-17)24(26)27/h2-15H,1H3
InChIKeySNRZNJPLBISWDT-UHFFFAOYSA-N
MW371.39 g/mol
LogP4.63
Rot. Bonds5

About methyl 2-(4-nitrophenyl)-1,3-diphenylcycloprop-2-ene-1-carboxylate

methyl 2-(4-nitrophenyl)-1,3-diphenylcycloprop-2-ene-1-carboxylate (PubChem CID 72551410) has the molecular formula C23H17NO4 and a molecular weight of 371.39 g/mol. Its IUPAC name is methyl 2-(4-nitrophenyl)-1,3-diphenylcycloprop-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-nitrophenyl)-1,3-diphenylcycloprop-2-ene-1-carboxylate
PubChem CID72551410
Molecular FormulaC23H17NO4
Molecular Weight371.39 g/mol
Exact Mass371.12
IUPAC Namemethyl 2-(4-nitrophenyl)-1,3-diphenylcycloprop-2-ene-1-carboxylate
SMILESCOC(=O)C1(c2ccccc2)C(c2ccccc2)=C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H17NO4/c1-28-22(25)23(18-10-6-3-7-11-18)20(16-8-4-2-5-9-16)21(23)17-12-14-19(15-13-17)24(26)27/h2-15H,1H3
InChIKeySNRZNJPLBISWDT-UHFFFAOYSA-N
XLogP4.63
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 54.63
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

Ethyl 4-nitrophenylacetate
CID 79517
2-(4-Nitrophenyl)butyric acid
CID 24047
(+/-)-threo-N-(4-Nitrobenzyl)methylphenidate
CID 52943636
Methyl 2-[(4-benzylpiperidin-1-yl)methyl]-1-(4-nitrophenyl)cyclopropane-1-carboxylate
CID 44420943
Methyl p-nitrophenylacetate
CID 270191
2-Methyl-2-(4-nitrophenyl)propanoic acid
CID 781898
2-(4-Nitrophenyl)propionic acid
CID 89244
3-(4-Nitrophenyl)tricyclo[3.3.1.13,7]decane-1-acetic acid
CID 3333905
Dimethyl 2-allyl-2-(2-nitrophenyl)malonate
CID 3835800
Dimethyl 2-ethyl-2-(4-nitrophenyl)malonate
CID 4552325
N'-[(diphenylacetyl)oxy]-2-(4-nitrophenyl)ethanimidamide
CID 5348559
4-(4-Nitro-phenyl)-2-oxo-6-phenyl-cyclohex-3-enecarboxylic acid ethyl ester
CID 2878699

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-nitrophenyl)-1,3-diphenylcycloprop-2-ene-1-carboxylate?
The IUPAC name of methyl 2-(4-nitrophenyl)-1,3-diphenylcycloprop-2-ene-1-carboxylate (CID 72551410) is methyl 2-(4-nitrophenyl)-1,3-diphenylcycloprop-2-ene-1-carboxylate.
What is the SMILES notation for methyl 2-(4-nitrophenyl)-1,3-diphenylcycloprop-2-ene-1-carboxylate?
The canonical SMILES for methyl 2-(4-nitrophenyl)-1,3-diphenylcycloprop-2-ene-1-carboxylate is COC(=O)C1(c2ccccc2)C(c2ccccc2)=C1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 2-(4-nitrophenyl)-1,3-diphenylcycloprop-2-ene-1-carboxylate?
The InChIKey is SNRZNJPLBISWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NO4/c1-28-22(25)23(18-10-6-3-7-11-18)20(16-8-4-2-5-9-16)21(23)17-12-14-19(15-13-17)24(26)27/h2-15H,1H3.
What are the key properties of methyl 2-(4-nitrophenyl)-1,3-diphenylcycloprop-2-ene-1-carboxylate?
methyl 2-(4-nitrophenyl)-1,3-diphenylcycloprop-2-ene-1-carboxylate has a molecular weight of 371.39 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-nitrophenyl)-1,3-diphenylcycloprop-2-ene-1-carboxylate is sourced from PubChem (CID 72551410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).