(4-phenylphenyl) 2-methyl-3-nitrobenzoate

C20H15NO4 — CID 90481561

IUPAC(4-phenylphenyl) 2-methyl-3-nitrobenzoate
SMILESCc1c(C(=O)Oc2ccc(-c3ccccc3)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C20H15NO4/c1-14-18(8-5-9-19(14)21(23)24)20(22)25-17-12-10-16(11-13-17)15-6-3-2-4-7-15/h2-13H,1H3
InChIKeyXAKCLZQLXGWWIM-UHFFFAOYSA-N
MW333.34 g/mol
LogP4.79
Rot. Bonds4

About (4-phenylphenyl) 2-methyl-3-nitrobenzoate

(4-phenylphenyl) 2-methyl-3-nitrobenzoate (PubChem CID 90481561) has the molecular formula C20H15NO4 and a molecular weight of 333.34 g/mol. Its IUPAC name is (4-phenylphenyl) 2-methyl-3-nitrobenzoate.

Molecular Properties

Compound Name(4-phenylphenyl) 2-methyl-3-nitrobenzoate
PubChem CID90481561
Molecular FormulaC20H15NO4
Molecular Weight333.34 g/mol
Exact Mass333.10
IUPAC Name(4-phenylphenyl) 2-methyl-3-nitrobenzoate
SMILESCc1c(C(=O)Oc2ccc(-c3ccccc3)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C20H15NO4/c1-14-18(8-5-9-19(14)21(23)24)20(22)25-17-12-10-16(11-13-17)15-6-3-2-4-7-15/h2-13H,1H3
InChIKeyXAKCLZQLXGWWIM-UHFFFAOYSA-N
XLogP4.79
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 ≤ 54.79
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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-methyl-3-nitrobenzoate
CID 2985503
(4-chlorophenyl) 2-nitrobenzoate
CID 914136
prop-2-enyl 2-methyl-3-nitrobenzoate
CID 54493532
(2,3-dichlorophenyl) 2-methyl-3-nitrobenzoate
CID 2707375
(3,5-dimethylphenyl) 2-nitrobenzoate
CID 802365
(4-phenylphenyl) 2-hydroxybenzoate
CID 19871808
(4-nitrophenyl) 4-phenylbenzoate
CID 788881
(2-phenoxyphenyl)methyl 2-methyl-3-nitrobenzoate
CID 7794848
[3-(2-methoxyphenyl)-4-oxochromen-7-yl] 2-methyl-3-nitrobenzoate
CID 23937048
(4-chloro-3,5-dimethylphenyl) 2-nitrobenzoate
CID 802677
[(2S)-1-amino-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
CID 2564478
3-(2-nitrobenzoyl)oxybenzoic acid
CID 54854764

Frequently Asked Questions

What is the IUPAC name of (4-phenylphenyl) 2-methyl-3-nitrobenzoate?
The IUPAC name of (4-phenylphenyl) 2-methyl-3-nitrobenzoate (CID 90481561) is (4-phenylphenyl) 2-methyl-3-nitrobenzoate.
What is the SMILES notation for (4-phenylphenyl) 2-methyl-3-nitrobenzoate?
The canonical SMILES for (4-phenylphenyl) 2-methyl-3-nitrobenzoate is Cc1c(C(=O)Oc2ccc(-c3ccccc3)cc2)cccc1[N+](=O)[O-].
What is the InChIKey of (4-phenylphenyl) 2-methyl-3-nitrobenzoate?
The InChIKey is XAKCLZQLXGWWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO4/c1-14-18(8-5-9-19(14)21(23)24)20(22)25-17-12-10-16(11-13-17)15-6-3-2-4-7-15/h2-13H,1H3.
What are the key properties of (4-phenylphenyl) 2-methyl-3-nitrobenzoate?
(4-phenylphenyl) 2-methyl-3-nitrobenzoate has a molecular weight of 333.34 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylphenyl) 2-methyl-3-nitrobenzoate is sourced from PubChem (CID 90481561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).