methyl 3-[(4-tert-butyl-3-nitrobenzoyl)oxymethyl]furan-2-carboxylate

C18H19NO7 — CID 18122508

IUPACmethyl 3-[(4-tert-butyl-3-nitrobenzoyl)oxymethyl]furan-2-carboxylate
SMILESCOC(=O)c1occc1COC(=O)c1ccc(C(C)(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C18H19NO7/c1-18(2,3)13-6-5-11(9-14(13)19(22)23)16(20)26-10-12-7-8-25-15(12)17(21)24-4/h5-9H,10H2,1-4H3
InChIKeyRTSUBMNOMNSFPZ-UHFFFAOYSA-N
MW361.35 g/mol
LogP3.63
Rot. Bonds5

About methyl 3-[(4-tert-butyl-3-nitrobenzoyl)oxymethyl]furan-2-carboxylate

methyl 3-[(4-tert-butyl-3-nitrobenzoyl)oxymethyl]furan-2-carboxylate (PubChem CID 18122508) has the molecular formula C18H19NO7 and a molecular weight of 361.35 g/mol. Its IUPAC name is methyl 3-[(4-tert-butyl-3-nitrobenzoyl)oxymethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-tert-butyl-3-nitrobenzoyl)oxymethyl]furan-2-carboxylate
PubChem CID18122508
Molecular FormulaC18H19NO7
Molecular Weight361.35 g/mol
Exact Mass361.12
IUPAC Namemethyl 3-[(4-tert-butyl-3-nitrobenzoyl)oxymethyl]furan-2-carboxylate
SMILESCOC(=O)c1occc1COC(=O)c1ccc(C(C)(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C18H19NO7/c1-18(2,3)13-6-5-11(9-14(13)19(22)23)16(20)26-10-12-7-8-25-15(12)17(21)24-4/h5-9H,10H2,1-4H3
InChIKeyRTSUBMNOMNSFPZ-UHFFFAOYSA-N
XLogP3.63
TPSA108.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 3-[(4-tert-butyl-3-nitrobenzoyl)oxymethyl]furan-2-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 3-[(3-nitro-4-piperidin-1-ylbenzoyl)oxymethyl]furan-2-carboxylate
CID 18122238
methyl 3-[(4-acetamidobenzoyl)oxymethyl]furan-2-carboxylate
CID 18122246
[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 4-tert-butyl-3-nitrobenzoate
CID 16962462
methyl 4-(aminomethyl)-3-nitrobenzoate
CID 53419662
[2-(3-chloroanilino)-2-oxoethyl] 4-tert-butyl-3-nitrobenzoate
CID 18280240
methyl 5-[[(4-tert-butyl-3-nitrobenzoyl)amino]methyl]-2-methylfuran-3-carboxylate
CID 78861277
methyl 3-[[3-(ethylsulfamoyl)benzoyl]oxymethyl]furan-2-carboxylate
CID 55475256
methyl 3-[(2,5-dimethylbenzoyl)oxymethyl]furan-2-carboxylate
CID 55458733
(2-methylphenyl)methyl 4-(cyclopropylamino)-3-nitrobenzoate
CID 46675118
4-tert-butyl-N-(2-hydroxyethyl)-3-nitrobenzamide
CID 78838149
2-[(4-tert-butyl-3-nitrobenzoyl)amino]acetic acid
CID 119350479
(2R)-2-hydroxy-2-(4-methoxycarbonyl-2-nitrophenyl)-2-phenylacetic acid
CID 101356543

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-tert-butyl-3-nitrobenzoyl)oxymethyl]furan-2-carboxylate?
The IUPAC name of methyl 3-[(4-tert-butyl-3-nitrobenzoyl)oxymethyl]furan-2-carboxylate (CID 18122508) is methyl 3-[(4-tert-butyl-3-nitrobenzoyl)oxymethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 3-[(4-tert-butyl-3-nitrobenzoyl)oxymethyl]furan-2-carboxylate?
The canonical SMILES for methyl 3-[(4-tert-butyl-3-nitrobenzoyl)oxymethyl]furan-2-carboxylate is COC(=O)c1occc1COC(=O)c1ccc(C(C)(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-[(4-tert-butyl-3-nitrobenzoyl)oxymethyl]furan-2-carboxylate?
The InChIKey is RTSUBMNOMNSFPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO7/c1-18(2,3)13-6-5-11(9-14(13)19(22)23)16(20)26-10-12-7-8-25-15(12)17(21)24-4/h5-9H,10H2,1-4H3.
What are the key properties of methyl 3-[(4-tert-butyl-3-nitrobenzoyl)oxymethyl]furan-2-carboxylate?
methyl 3-[(4-tert-butyl-3-nitrobenzoyl)oxymethyl]furan-2-carboxylate has a molecular weight of 361.35 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-tert-butyl-3-nitrobenzoyl)oxymethyl]furan-2-carboxylate is sourced from PubChem (CID 18122508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).