methyl 2-methyl-5-[(3-nitrophenyl)methoxy]-1-benzofuran-3-carboxylate

C18H15NO6 — CID 700014

IUPACmethyl 2-methyl-5-[(3-nitrophenyl)methoxy]-1-benzofuran-3-carboxylate
SMILESCOC(=O)c1c(C)oc2ccc(OCc3cccc([N+](=O)[O-])c3)cc12
InChIInChI=1S/C18H15NO6/c1-11-17(18(20)23-2)15-9-14(6-7-16(15)25-11)24-10-12-4-3-5-13(8-12)19(21)22/h3-9H,10H2,1-2H3
InChIKeyGKSWWENXWUCHKA-UHFFFAOYSA-N
MW341.32 g/mol
LogP4.02
Rot. Bonds5

About methyl 2-methyl-5-[(3-nitrophenyl)methoxy]-1-benzofuran-3-carboxylate

methyl 2-methyl-5-[(3-nitrophenyl)methoxy]-1-benzofuran-3-carboxylate (PubChem CID 700014) has the molecular formula C18H15NO6 and a molecular weight of 341.32 g/mol. Its IUPAC name is methyl 2-methyl-5-[(3-nitrophenyl)methoxy]-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-5-[(3-nitrophenyl)methoxy]-1-benzofuran-3-carboxylate
PubChem CID700014
Molecular FormulaC18H15NO6
Molecular Weight341.32 g/mol
Exact Mass341.09
IUPAC Namemethyl 2-methyl-5-[(3-nitrophenyl)methoxy]-1-benzofuran-3-carboxylate
SMILESCOC(=O)c1c(C)oc2ccc(OCc3cccc([N+](=O)[O-])c3)cc12
InChIInChI=1S/C18H15NO6/c1-11-17(18(20)23-2)15-9-14(6-7-16(15)25-11)24-10-12-4-3-5-13(8-12)19(21)22/h3-9H,10H2,1-2H3
InChIKeyGKSWWENXWUCHKA-UHFFFAOYSA-N
XLogP4.02
TPSA91.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.32
LogP ≤ 54.02
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 2-methyl-5-[(3-nitrophenyl)methoxy]-1-benzofuran-3-carboxylate 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

methyl 2-methyl-5-nitro-1-benzofuran-3-carboxylate
CID 71673838
5-[(3-methoxyphenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid
CID 163379683
ethyl 5-[(3-chlorophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylate
CID 702026
methyl 2-acetyl-5-[(3-nitrophenyl)methoxy]benzoate
CID 91864085
5-[(3-bromophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid
CID 979577
1-nitro-3-[[3-[(3-nitrophenyl)methoxy]phenoxy]methyl]benzene
CID 3841290
1-ethyl-3-[(3-nitrophenyl)methoxy]benzene
CID 60627241
1-[4-[(3-nitrophenyl)methoxy]phenyl]ethanone
CID 24695698
2-methoxyethyl 2-methyl-5-[(4-methylphenyl)methoxy]-1-benzofuran-3-carboxylate
CID 2016192
1-[[4-(4-methylphenyl)phenoxy]methyl]-3-nitrobenzene
CID 894550
1-bromo-2-methyl-4-[(3-nitrophenyl)methoxy]benzene
CID 83132951
2-methyl-N-methylsulfonyl-5-phenylmethoxy-1-benzofuran-3-carboxamide
CID 163379631

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-[(3-nitrophenyl)methoxy]-1-benzofuran-3-carboxylate?
The IUPAC name of methyl 2-methyl-5-[(3-nitrophenyl)methoxy]-1-benzofuran-3-carboxylate (CID 700014) is methyl 2-methyl-5-[(3-nitrophenyl)methoxy]-1-benzofuran-3-carboxylate.
What is the SMILES notation for methyl 2-methyl-5-[(3-nitrophenyl)methoxy]-1-benzofuran-3-carboxylate?
The canonical SMILES for methyl 2-methyl-5-[(3-nitrophenyl)methoxy]-1-benzofuran-3-carboxylate is COC(=O)c1c(C)oc2ccc(OCc3cccc([N+](=O)[O-])c3)cc12.
What is the InChIKey of methyl 2-methyl-5-[(3-nitrophenyl)methoxy]-1-benzofuran-3-carboxylate?
The InChIKey is GKSWWENXWUCHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO6/c1-11-17(18(20)23-2)15-9-14(6-7-16(15)25-11)24-10-12-4-3-5-13(8-12)19(21)22/h3-9H,10H2,1-2H3.
What are the key properties of methyl 2-methyl-5-[(3-nitrophenyl)methoxy]-1-benzofuran-3-carboxylate?
methyl 2-methyl-5-[(3-nitrophenyl)methoxy]-1-benzofuran-3-carboxylate has a molecular weight of 341.32 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-[(3-nitrophenyl)methoxy]-1-benzofuran-3-carboxylate is sourced from PubChem (CID 700014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).