[2-methyl-4-(3-methylphenyl)phenyl] 2-nitrobenzoate

C21H17NO4 — CID 787330

IUPAC[2-methyl-4-(3-methylphenyl)phenyl] 2-nitrobenzoate
SMILESCc1cccc(-c2ccc(OC(=O)c3ccccc3[N+](=O)[O-])c(C)c2)c1
InChIInChI=1S/C21H17NO4/c1-14-6-5-7-16(12-14)17-10-11-20(15(2)13-17)26-21(23)18-8-3-4-9-19(18)22(24)25/h3-13H,1-2H3
InChIKeyAVABHLZULGIROY-UHFFFAOYSA-N
MW347.37 g/mol
LogP5.10
Rot. Bonds4

About [2-methyl-4-(3-methylphenyl)phenyl] 2-nitrobenzoate

[2-methyl-4-(3-methylphenyl)phenyl] 2-nitrobenzoate (PubChem CID 787330) has the molecular formula C21H17NO4 and a molecular weight of 347.37 g/mol. Its IUPAC name is [2-methyl-4-(3-methylphenyl)phenyl] 2-nitrobenzoate.

Molecular Properties

Compound Name[2-methyl-4-(3-methylphenyl)phenyl] 2-nitrobenzoate
PubChem CID787330
Molecular FormulaC21H17NO4
Molecular Weight347.37 g/mol
Exact Mass347.12
IUPAC Name[2-methyl-4-(3-methylphenyl)phenyl] 2-nitrobenzoate
SMILESCc1cccc(-c2ccc(OC(=O)c3ccccc3[N+](=O)[O-])c(C)c2)c1
InChIInChI=1S/C21H17NO4/c1-14-6-5-7-16(12-14)17-10-11-20(15(2)13-17)26-21(23)18-8-3-4-9-19(18)22(24)25/h3-13H,1-2H3
InChIKeyAVABHLZULGIROY-UHFFFAOYSA-N
XLogP5.10
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.37
LogP ≤ 55.10
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

[2-methyl-4-(3-methylphenyl)phenyl] 2-iodobenzoate
CID 615921
1-O-(3-methylphenyl) 2-O-(2-nitrophenyl) benzene-1,2-dicarboxylate
CID 6425684
(5-methyl-2-propan-2-ylphenyl) 2-nitrobenzoate
CID 787315
(3,5-dimethylphenyl) 2-nitrobenzoate
CID 802365
(2,4-dimethylphenyl) 2-methyl-5-nitrobenzoate
CID 60596866
(4-bromo-2,6-dimethylphenyl) 2-nitrobenzoate
CID 2211561
(4-chloro-3,5-dimethylphenyl) 2-nitrobenzoate
CID 802677
(4-phenylphenyl) 2-methyl-3-nitrobenzoate
CID 90481561
1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-nitrobenzoate
CID 18169520
1-(3-methylphenyl)-2-nitrobenzene
CID 12592509
[3-(2,4-dinitrobenzoyl)oxy-2-methylphenyl] 2,4-dinitrobenzoate
CID 3090029
(2,5-dimethylphenyl)methyl 2-nitrobenzoate
CID 2662210

Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-(3-methylphenyl)phenyl] 2-nitrobenzoate?
The IUPAC name of [2-methyl-4-(3-methylphenyl)phenyl] 2-nitrobenzoate (CID 787330) is [2-methyl-4-(3-methylphenyl)phenyl] 2-nitrobenzoate.
What is the SMILES notation for [2-methyl-4-(3-methylphenyl)phenyl] 2-nitrobenzoate?
The canonical SMILES for [2-methyl-4-(3-methylphenyl)phenyl] 2-nitrobenzoate is Cc1cccc(-c2ccc(OC(=O)c3ccccc3[N+](=O)[O-])c(C)c2)c1.
What is the InChIKey of [2-methyl-4-(3-methylphenyl)phenyl] 2-nitrobenzoate?
The InChIKey is AVABHLZULGIROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO4/c1-14-6-5-7-16(12-14)17-10-11-20(15(2)13-17)26-21(23)18-8-3-4-9-19(18)22(24)25/h3-13H,1-2H3.
What are the key properties of [2-methyl-4-(3-methylphenyl)phenyl] 2-nitrobenzoate?
[2-methyl-4-(3-methylphenyl)phenyl] 2-nitrobenzoate has a molecular weight of 347.37 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-(3-methylphenyl)phenyl] 2-nitrobenzoate is sourced from PubChem (CID 787330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).