methyl 3-nitro-4-(2-phenylethoxy)benzoate

C16H15NO5 — CID 51289560

IUPACmethyl 3-nitro-4-(2-phenylethoxy)benzoate
SMILESCOC(=O)c1ccc(OCCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H15NO5/c1-21-16(18)13-7-8-15(14(11-13)17(19)20)22-10-9-12-5-3-2-4-6-12/h2-8,11H,9-10H2,1H3
InChIKeyCHGVMRHZKGQCPA-UHFFFAOYSA-N
MW301.30 g/mol
LogP3.00
Rot. Bonds6

About methyl 3-nitro-4-(2-phenylethoxy)benzoate

methyl 3-nitro-4-(2-phenylethoxy)benzoate (PubChem CID 51289560) has the molecular formula C16H15NO5 and a molecular weight of 301.30 g/mol. Its IUPAC name is methyl 3-nitro-4-(2-phenylethoxy)benzoate.

Molecular Properties

Compound Namemethyl 3-nitro-4-(2-phenylethoxy)benzoate
PubChem CID51289560
Molecular FormulaC16H15NO5
Molecular Weight301.30 g/mol
Exact Mass301.10
IUPAC Namemethyl 3-nitro-4-(2-phenylethoxy)benzoate
SMILESCOC(=O)c1ccc(OCCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H15NO5/c1-21-16(18)13-7-8-15(14(11-13)17(19)20)22-10-9-12-5-3-2-4-6-12/h2-8,11H,9-10H2,1H3
InChIKeyCHGVMRHZKGQCPA-UHFFFAOYSA-N
XLogP3.00
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 53.00
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

[3-nitro-4-(2-phenylethoxy)phenyl]methanol
CID 29003909
methyl 3-nitro-4-(trimethylsilylmethoxy)benzoate
CID 56529289
methyl 3-nitro-4-prop-2-ynoxybenzoate
CID 121222954
methyl 2-(4-methoxycarbonyl-2-nitrophenoxy)-4-methyl-6-phenylmethoxybenzoate
CID 67553054
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate
CID 7785850
methyl 4-[2-(4-benzamidophenyl)-2-oxoethoxy]-3-nitrobenzoate
CID 30817127
methyl 4-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethoxy]-3-nitrobenzoate
CID 30123040
bis(3-nitro-4-phenylmethoxyphenyl)methanone
CID 21234669
N-[2-(dimethylamino)ethyl]-3-nitro-4-(5-phenylpentoxy)benzamide
CID 139793470
methyl 3-[2-(4-nitrophenoxy)ethyl]benzoate
CID 177135212
methyl 3-(4-methoxybutoxy)-4-nitrobenzoate
CID 23286730
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 4-ethoxy-3-nitrobenzoate
CID 9390015

Frequently Asked Questions

What is the IUPAC name of methyl 3-nitro-4-(2-phenylethoxy)benzoate?
The IUPAC name of methyl 3-nitro-4-(2-phenylethoxy)benzoate (CID 51289560) is methyl 3-nitro-4-(2-phenylethoxy)benzoate.
What is the SMILES notation for methyl 3-nitro-4-(2-phenylethoxy)benzoate?
The canonical SMILES for methyl 3-nitro-4-(2-phenylethoxy)benzoate is COC(=O)c1ccc(OCCc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-nitro-4-(2-phenylethoxy)benzoate?
The InChIKey is CHGVMRHZKGQCPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO5/c1-21-16(18)13-7-8-15(14(11-13)17(19)20)22-10-9-12-5-3-2-4-6-12/h2-8,11H,9-10H2,1H3.
What are the key properties of methyl 3-nitro-4-(2-phenylethoxy)benzoate?
methyl 3-nitro-4-(2-phenylethoxy)benzoate has a molecular weight of 301.30 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-nitro-4-(2-phenylethoxy)benzoate is sourced from PubChem (CID 51289560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).