[2-oxo-2-(4-phenylmethoxyphenyl)ethyl] 3-methyl-4-nitrobenzoate

C23H19NO6 — CID 1421535

IUPAC[2-oxo-2-(4-phenylmethoxyphenyl)ethyl] 3-methyl-4-nitrobenzoate
SMILESCc1cc(C(=O)OCC(=O)c2ccc(OCc3ccccc3)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C23H19NO6/c1-16-13-19(9-12-21(16)24(27)28)23(26)30-15-22(25)18-7-10-20(11-8-18)29-14-17-5-3-2-4-6-17/h2-13H,14-15H2,1H3
InChIKeyNHHKLNQKYVRWPK-UHFFFAOYSA-N
MW405.41 g/mol
LogP4.52
Rot. Bonds8

About [2-oxo-2-(4-phenylmethoxyphenyl)ethyl] 3-methyl-4-nitrobenzoate

[2-oxo-2-(4-phenylmethoxyphenyl)ethyl] 3-methyl-4-nitrobenzoate (PubChem CID 1421535) has the molecular formula C23H19NO6 and a molecular weight of 405.41 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylmethoxyphenyl)ethyl] 3-methyl-4-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenylmethoxyphenyl)ethyl] 3-methyl-4-nitrobenzoate
PubChem CID1421535
Molecular FormulaC23H19NO6
Molecular Weight405.41 g/mol
Exact Mass405.12
IUPAC Name[2-oxo-2-(4-phenylmethoxyphenyl)ethyl] 3-methyl-4-nitrobenzoate
SMILESCc1cc(C(=O)OCC(=O)c2ccc(OCc3ccccc3)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C23H19NO6/c1-16-13-19(9-12-21(16)24(27)28)23(26)30-15-22(25)18-7-10-20(11-8-18)29-14-17-5-3-2-4-6-17/h2-13H,14-15H2,1H3
InChIKeyNHHKLNQKYVRWPK-UHFFFAOYSA-N
XLogP4.52
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-phenylmethoxybenzoate
CID 7240055
(4-phenylmethoxycarbonylphenyl) 3-methyl-4-nitrobenzoate
CID 1194547
(4-phenylphenyl)methyl 3-methyl-4-nitrobenzoate
CID 18280819
(4-benzoylphenyl)methyl 3-methyl-4-nitrobenzoate
CID 1262494
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-methyl-4-nitrobenzoate
CID 2488807
2-methyl-1-nitro-4-(phenoxymethyl)benzene
CID 156730430
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 8013484
(2-benzamido-2-oxoethyl) 3-methyl-4-nitrobenzoate
CID 8629913
[2-(2,4-dimethylphenyl)-2-oxoethyl] 4-(phenoxymethyl)benzoate
CID 7239775
(3-methoxycarbonylphenyl)methyl 3-methyl-4-nitrobenzoate
CID 957248
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 2689685
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-(phenoxymethyl)benzoate
CID 7239727

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenylmethoxyphenyl)ethyl] 3-methyl-4-nitrobenzoate?
The IUPAC name of [2-oxo-2-(4-phenylmethoxyphenyl)ethyl] 3-methyl-4-nitrobenzoate (CID 1421535) is [2-oxo-2-(4-phenylmethoxyphenyl)ethyl] 3-methyl-4-nitrobenzoate.
What is the SMILES notation for [2-oxo-2-(4-phenylmethoxyphenyl)ethyl] 3-methyl-4-nitrobenzoate?
The canonical SMILES for [2-oxo-2-(4-phenylmethoxyphenyl)ethyl] 3-methyl-4-nitrobenzoate is Cc1cc(C(=O)OCC(=O)c2ccc(OCc3ccccc3)cc2)ccc1[N+](=O)[O-].
What is the InChIKey of [2-oxo-2-(4-phenylmethoxyphenyl)ethyl] 3-methyl-4-nitrobenzoate?
The InChIKey is NHHKLNQKYVRWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO6/c1-16-13-19(9-12-21(16)24(27)28)23(26)30-15-22(25)18-7-10-20(11-8-18)29-14-17-5-3-2-4-6-17/h2-13H,14-15H2,1H3.
What are the key properties of [2-oxo-2-(4-phenylmethoxyphenyl)ethyl] 3-methyl-4-nitrobenzoate?
[2-oxo-2-(4-phenylmethoxyphenyl)ethyl] 3-methyl-4-nitrobenzoate has a molecular weight of 405.41 g/mol, XLogP of 4.52, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenylmethoxyphenyl)ethyl] 3-methyl-4-nitrobenzoate is sourced from PubChem (CID 1421535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).