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

C21H17NO4 — CID 18280819

IUPAC(4-phenylphenyl)methyl 3-methyl-4-nitrobenzoate
SMILESCc1cc(C(=O)OCc2ccc(-c3ccccc3)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C21H17NO4/c1-15-13-19(11-12-20(15)22(24)25)21(23)26-14-16-7-9-18(10-8-16)17-5-3-2-4-6-17/h2-13H,14H2,1H3
InChIKeyWQARRBXXCAAZIY-UHFFFAOYSA-N
MW347.37 g/mol
LogP4.93
Rot. Bonds5

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

(4-phenylphenyl)methyl 3-methyl-4-nitrobenzoate (PubChem CID 18280819) has the molecular formula C21H17NO4 and a molecular weight of 347.37 g/mol. Its IUPAC name is (4-phenylphenyl)methyl 3-methyl-4-nitrobenzoate.

Molecular Properties

Compound Name(4-phenylphenyl)methyl 3-methyl-4-nitrobenzoate
PubChem CID18280819
Molecular FormulaC21H17NO4
Molecular Weight347.37 g/mol
Exact Mass347.12
IUPAC Name(4-phenylphenyl)methyl 3-methyl-4-nitrobenzoate
SMILESCc1cc(C(=O)OCc2ccc(-c3ccccc3)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C21H17NO4/c1-15-13-19(11-12-20(15)22(24)25)21(23)26-14-16-7-9-18(10-8-16)17-5-3-2-4-6-17/h2-13H,14H2,1H3
InChIKeyWQARRBXXCAAZIY-UHFFFAOYSA-N
XLogP4.93
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 54.93
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-benzoylphenyl)methyl 3-methyl-4-nitrobenzoate
CID 1262494
(4-phenylmethoxycarbonylphenyl) 3-methyl-4-nitrobenzoate
CID 1194547
(4-phenylphenyl)methyl 3,4-dimethylbenzoate
CID 7794291
(4-methylsulfanylphenyl)methyl 3-methyl-4-nitrobenzoate
CID 31269056
(2-phenyl-1,3-thiazol-4-yl)methyl 3-methyl-4-nitrobenzoate
CID 8629207
(3-methoxycarbonylphenyl)methyl 3-methyl-4-nitrobenzoate
CID 957248
(4-nitrophenyl)methyl 4-phenylbenzoate
CID 2418222
(4-methylphenyl)methyl 4-amino-3-nitrobenzoate
CID 7569723
[2-oxo-2-(4-phenylmethoxyphenyl)ethyl] 3-methyl-4-nitrobenzoate
CID 1421535
(1,3-dioxoisoindol-2-yl)methyl 3-methyl-4-nitrobenzoate
CID 7759660
(4-methylphenyl)methyl 4-(dimethylamino)-3-nitrobenzoate
CID 7261733
dibenzyl 2-nitrobenzene-1,4-dicarboxylate
CID 162412906

Frequently Asked Questions

What is the IUPAC name of (4-phenylphenyl)methyl 3-methyl-4-nitrobenzoate?
The IUPAC name of (4-phenylphenyl)methyl 3-methyl-4-nitrobenzoate (CID 18280819) is (4-phenylphenyl)methyl 3-methyl-4-nitrobenzoate.
What is the SMILES notation for (4-phenylphenyl)methyl 3-methyl-4-nitrobenzoate?
The canonical SMILES for (4-phenylphenyl)methyl 3-methyl-4-nitrobenzoate is Cc1cc(C(=O)OCc2ccc(-c3ccccc3)cc2)ccc1[N+](=O)[O-].
What is the InChIKey of (4-phenylphenyl)methyl 3-methyl-4-nitrobenzoate?
The InChIKey is WQARRBXXCAAZIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO4/c1-15-13-19(11-12-20(15)22(24)25)21(23)26-14-16-7-9-18(10-8-16)17-5-3-2-4-6-17/h2-13H,14H2,1H3.
What are the key properties of (4-phenylphenyl)methyl 3-methyl-4-nitrobenzoate?
(4-phenylphenyl)methyl 3-methyl-4-nitrobenzoate has a molecular weight of 347.37 g/mol, XLogP of 4.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylphenyl)methyl 3-methyl-4-nitrobenzoate is sourced from PubChem (CID 18280819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).