methyl 3-(4-nitrophenyl)-4-phenylbenzoate

C20H15NO4 — CID 71664817

IUPACmethyl 3-(4-nitrophenyl)-4-phenylbenzoate
SMILESCOC(=O)c1ccc(-c2ccccc2)c(-c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C20H15NO4/c1-25-20(22)16-9-12-18(14-5-3-2-4-6-14)19(13-16)15-7-10-17(11-8-15)21(23)24/h2-13H,1H3
InChIKeyQIPZFEOYZRBPEO-UHFFFAOYSA-N
MW333.34 g/mol
LogP4.72
Rot. Bonds4

About methyl 3-(4-nitrophenyl)-4-phenylbenzoate

methyl 3-(4-nitrophenyl)-4-phenylbenzoate (PubChem CID 71664817) has the molecular formula C20H15NO4 and a molecular weight of 333.34 g/mol. Its IUPAC name is methyl 3-(4-nitrophenyl)-4-phenylbenzoate.

Molecular Properties

Compound Namemethyl 3-(4-nitrophenyl)-4-phenylbenzoate
PubChem CID71664817
Molecular FormulaC20H15NO4
Molecular Weight333.34 g/mol
Exact Mass333.10
IUPAC Namemethyl 3-(4-nitrophenyl)-4-phenylbenzoate
SMILESCOC(=O)c1ccc(-c2ccccc2)c(-c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C20H15NO4/c1-25-20(22)16-9-12-18(14-5-3-2-4-6-14)19(13-16)15-7-10-17(11-8-15)21(23)24/h2-13H,1H3
InChIKeyQIPZFEOYZRBPEO-UHFFFAOYSA-N
XLogP4.72
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 54.72
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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Related Compounds

4-[2-(4-nitrophenyl)-4-(1,2,2-triphenylethenyl)phenyl]aniline
CID 174747150
methyl 3,4-bis(4-hydroxyphenyl)benzoate
CID 22669999
trimethyl 6-(4-nitrophenyl)-3-phenylbenzene-1,2,4-tricarboxylate
CID 102205935
methyl 4-hydroxy-3-phenylbenzoate
CID 15066016
1,3-dinitrobenzene;methyl benzoate
CID 174443884
methyl 4-(4-nitrobenzoyl)benzoate
CID 596153
methyl 8-(4-nitrophenyl)-5,6-dihydronaphthalene-2-carboxylate
CID 58407020
methyl 4-(2-cyano-5-phenylphenyl)benzoate
CID 138707085
4-(4-nitro-2-phenylphenyl)phenol
CID 174946678
methyl 4-methoxy-3-phenylbenzoate
CID 11010121
methyl 2,4-dichloro-5-(4-nitrophenyl)benzoate
CID 54792410
methyl 3-nitro-4-pyridin-4-ylbenzoate
CID 46317476

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-nitrophenyl)-4-phenylbenzoate?
The IUPAC name of methyl 3-(4-nitrophenyl)-4-phenylbenzoate (CID 71664817) is methyl 3-(4-nitrophenyl)-4-phenylbenzoate.
What is the SMILES notation for methyl 3-(4-nitrophenyl)-4-phenylbenzoate?
The canonical SMILES for methyl 3-(4-nitrophenyl)-4-phenylbenzoate is COC(=O)c1ccc(-c2ccccc2)c(-c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of methyl 3-(4-nitrophenyl)-4-phenylbenzoate?
The InChIKey is QIPZFEOYZRBPEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO4/c1-25-20(22)16-9-12-18(14-5-3-2-4-6-14)19(13-16)15-7-10-17(11-8-15)21(23)24/h2-13H,1H3.
What are the key properties of methyl 3-(4-nitrophenyl)-4-phenylbenzoate?
methyl 3-(4-nitrophenyl)-4-phenylbenzoate has a molecular weight of 333.34 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-nitrophenyl)-4-phenylbenzoate is sourced from PubChem (CID 71664817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).