(4-benzoylphenyl)methyl 3-methyl-4-nitrobenzoate

C22H17NO5 — CID 1262494

IUPAC(4-benzoylphenyl)methyl 3-methyl-4-nitrobenzoate
SMILESCc1cc(C(=O)OCc2ccc(C(=O)c3ccccc3)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C22H17NO5/c1-15-13-19(11-12-20(15)23(26)27)22(25)28-14-16-7-9-18(10-8-16)21(24)17-5-3-2-4-6-17/h2-13H,14H2,1H3
InChIKeyDQAHWWHVIONIOR-UHFFFAOYSA-N
MW375.38 g/mol
LogP4.49
Rot. Bonds6

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

(4-benzoylphenyl)methyl 3-methyl-4-nitrobenzoate (PubChem CID 1262494) has the molecular formula C22H17NO5 and a molecular weight of 375.38 g/mol. Its IUPAC name is (4-benzoylphenyl)methyl 3-methyl-4-nitrobenzoate.

Molecular Properties

Compound Name(4-benzoylphenyl)methyl 3-methyl-4-nitrobenzoate
PubChem CID1262494
Molecular FormulaC22H17NO5
Molecular Weight375.38 g/mol
Exact Mass375.11
IUPAC Name(4-benzoylphenyl)methyl 3-methyl-4-nitrobenzoate
SMILESCc1cc(C(=O)OCc2ccc(C(=O)c3ccccc3)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C22H17NO5/c1-15-13-19(11-12-20(15)23(26)27)22(25)28-14-16-7-9-18(10-8-16)21(24)17-5-3-2-4-6-17/h2-13H,14H2,1H3
InChIKeyDQAHWWHVIONIOR-UHFFFAOYSA-N
XLogP4.49
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-phenylphenyl)methyl 3-methyl-4-nitrobenzoate
CID 18280819
(4-phenylmethoxycarbonylphenyl) 3-methyl-4-nitrobenzoate
CID 1194547
(4-methylsulfanylphenyl)methyl 3-methyl-4-nitrobenzoate
CID 31269056
(3-methoxycarbonylphenyl)methyl 3-methyl-4-nitrobenzoate
CID 957248
[2-oxo-2-(4-phenylmethoxyphenyl)ethyl] 3-methyl-4-nitrobenzoate
CID 1421535
(2-benzamido-2-oxoethyl) 3-methyl-4-nitrobenzoate
CID 8629913
(4-methylphenyl)methyl 4-amino-3-nitrobenzoate
CID 7569723
(2-phenyl-1,3-thiazol-4-yl)methyl 3-methyl-4-nitrobenzoate
CID 8629207
dibenzyl 2-nitrobenzene-1,4-dicarboxylate
CID 162412906
(3-methoxy-4-nitrophenyl)methyl benzoate
CID 91703646
(1,3-dioxoisoindol-2-yl)methyl 3-methyl-4-nitrobenzoate
CID 7759660
benzyl 4-(dimethylamino)-3-nitrobenzoate
CID 7257310

Frequently Asked Questions

What is the IUPAC name of (4-benzoylphenyl)methyl 3-methyl-4-nitrobenzoate?
The IUPAC name of (4-benzoylphenyl)methyl 3-methyl-4-nitrobenzoate (CID 1262494) is (4-benzoylphenyl)methyl 3-methyl-4-nitrobenzoate.
What is the SMILES notation for (4-benzoylphenyl)methyl 3-methyl-4-nitrobenzoate?
The canonical SMILES for (4-benzoylphenyl)methyl 3-methyl-4-nitrobenzoate is Cc1cc(C(=O)OCc2ccc(C(=O)c3ccccc3)cc2)ccc1[N+](=O)[O-].
What is the InChIKey of (4-benzoylphenyl)methyl 3-methyl-4-nitrobenzoate?
The InChIKey is DQAHWWHVIONIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO5/c1-15-13-19(11-12-20(15)23(26)27)22(25)28-14-16-7-9-18(10-8-16)21(24)17-5-3-2-4-6-17/h2-13H,14H2,1H3.
What are the key properties of (4-benzoylphenyl)methyl 3-methyl-4-nitrobenzoate?
(4-benzoylphenyl)methyl 3-methyl-4-nitrobenzoate has a molecular weight of 375.38 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzoylphenyl)methyl 3-methyl-4-nitrobenzoate is sourced from PubChem (CID 1262494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).