methyl 5-methoxy-2-nitro-4-phenylmethoxybenzoate

C16H15NO6 — CID 22667033

IUPACmethyl 5-methoxy-2-nitro-4-phenylmethoxybenzoate
SMILESCOC(=O)c1cc(OC)c(OCc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H15NO6/c1-21-14-8-12(16(18)22-2)13(17(19)20)9-15(14)23-10-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3
InChIKeyGUOGVJFNFLXSLK-UHFFFAOYSA-N
MW317.30 g/mol
LogP2.97
Rot. Bonds6

About methyl 5-methoxy-2-nitro-4-phenylmethoxybenzoate

methyl 5-methoxy-2-nitro-4-phenylmethoxybenzoate (PubChem CID 22667033) has the molecular formula C16H15NO6 and a molecular weight of 317.30 g/mol. Its IUPAC name is methyl 5-methoxy-2-nitro-4-phenylmethoxybenzoate.

Molecular Properties

Compound Namemethyl 5-methoxy-2-nitro-4-phenylmethoxybenzoate
PubChem CID22667033
Molecular FormulaC16H15NO6
Molecular Weight317.30 g/mol
Exact Mass317.09
IUPAC Namemethyl 5-methoxy-2-nitro-4-phenylmethoxybenzoate
SMILESCOC(=O)c1cc(OC)c(OCc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H15NO6/c1-21-14-8-12(16(18)22-2)13(17(19)20)9-15(14)23-10-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3
InChIKeyGUOGVJFNFLXSLK-UHFFFAOYSA-N
XLogP2.97
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 52.97
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'}

Analyze methyl 5-methoxy-2-nitro-4-phenylmethoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-methoxy-2-nitro-4-phenylmethoxybenzoyl chloride
CID 12506411
N-benzyl-5-methoxy-2-nitro-4-phenylmethoxybenzamide
CID 139213694
N-(2-chlorophenyl)-5-methoxy-2-nitro-4-phenylmethoxybenzamide
CID 139213685
1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)piperidin-4-one
CID 163738613
methyl 5-methoxy-2-(methoxymethoxy)-4-phenylmethoxybenzoate
CID 10936482
(3-methoxycarbonylphenyl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666714
(2S)-4-hydroxy-1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-2-methylpyrrolidine-2-carboxylic acid
CID 67013733
methyl (4S)-3-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-1,3-oxazolidine-4-carboxylate
CID 59440076
N-(2,2-difluorobutyl)-5-methoxy-N-methyl-2-nitro-4-phenylmethoxybenzamide;ethane
CID 143538950
formaldehyde;(5-methoxy-2-nitro-4-phenylmethoxyphenyl)-(3-methylidenepyrrolidin-1-yl)methanone
CID 143515872
4-ethoxy-5-methoxy-2-nitro-N-[2-(4-phenylmethoxyphenyl)ethyl]benzamide
CID 55749777
(3S)-2-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbaldehyde
CID 142459607

Frequently Asked Questions

What is the IUPAC name of methyl 5-methoxy-2-nitro-4-phenylmethoxybenzoate?
The IUPAC name of methyl 5-methoxy-2-nitro-4-phenylmethoxybenzoate (CID 22667033) is methyl 5-methoxy-2-nitro-4-phenylmethoxybenzoate.
What is the SMILES notation for methyl 5-methoxy-2-nitro-4-phenylmethoxybenzoate?
The canonical SMILES for methyl 5-methoxy-2-nitro-4-phenylmethoxybenzoate is COC(=O)c1cc(OC)c(OCc2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of methyl 5-methoxy-2-nitro-4-phenylmethoxybenzoate?
The InChIKey is GUOGVJFNFLXSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO6/c1-21-14-8-12(16(18)22-2)13(17(19)20)9-15(14)23-10-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3.
What are the key properties of methyl 5-methoxy-2-nitro-4-phenylmethoxybenzoate?
methyl 5-methoxy-2-nitro-4-phenylmethoxybenzoate has a molecular weight of 317.30 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methoxy-2-nitro-4-phenylmethoxybenzoate is sourced from PubChem (CID 22667033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).