[4-[(3-nitrobenzoyl)amino]phenyl] 2,4,5-trimethylfuran-3-carboxylate

C21H18N2O6 — CID 9455517

IUPAC[4-[(3-nitrobenzoyl)amino]phenyl] 2,4,5-trimethylfuran-3-carboxylate
SMILESCc1oc(C)c(C(=O)Oc2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)c1C
InChIInChI=1S/C21H18N2O6/c1-12-13(2)28-14(3)19(12)21(25)29-18-9-7-16(8-10-18)22-20(24)15-5-4-6-17(11-15)23(26)27/h4-11H,1-3H3,(H,22,24)
InChIKeyGRVOTYLYEXNNQU-UHFFFAOYSA-N
MW394.38 g/mol
LogP4.58
Rot. Bonds5

About [4-[(3-nitrobenzoyl)amino]phenyl] 2,4,5-trimethylfuran-3-carboxylate

[4-[(3-nitrobenzoyl)amino]phenyl] 2,4,5-trimethylfuran-3-carboxylate (PubChem CID 9455517) has the molecular formula C21H18N2O6 and a molecular weight of 394.38 g/mol. Its IUPAC name is [4-[(3-nitrobenzoyl)amino]phenyl] 2,4,5-trimethylfuran-3-carboxylate.

Molecular Properties

Compound Name[4-[(3-nitrobenzoyl)amino]phenyl] 2,4,5-trimethylfuran-3-carboxylate
PubChem CID9455517
Molecular FormulaC21H18N2O6
Molecular Weight394.38 g/mol
Exact Mass394.12
IUPAC Name[4-[(3-nitrobenzoyl)amino]phenyl] 2,4,5-trimethylfuran-3-carboxylate
SMILESCc1oc(C)c(C(=O)Oc2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)c1C
InChIInChI=1S/C21H18N2O6/c1-12-13(2)28-14(3)19(12)21(25)29-18-9-7-16(8-10-18)22-20(24)15-5-4-6-17(11-15)23(26)27/h4-11H,1-3H3,(H,22,24)
InChIKeyGRVOTYLYEXNNQU-UHFFFAOYSA-N
XLogP4.58
TPSA111.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 54.58
H-Bond Donors ≤ 51
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(3-methylbenzoyl)amino]phenyl] 4-nitro-1H-pyrrole-2-carboxylate
CID 9455599
N-(3,5-dimethylphenyl)-3-nitrobenzamide
CID 710720
N-(4-butan-2-yloxyphenyl)-3-nitrobenzamide
CID 17160534
3-nitro-N-(4-pentoxyphenyl)benzamide
CID 2281129
3-nitro-N-(4-prop-2-enoxyphenyl)benzamide
CID 4952466
N-[4-(dimethylamino)phenyl]-3-nitrobenzamide
CID 870378
N-[4-[2-[di(propan-2-yl)amino]-2-oxoethoxy]phenyl]-3-nitrobenzamide
CID 9253599
3-nitro-N-[3-[(3-nitrobenzoyl)amino]phenyl]benzamide;hydrate
CID 45052608
methyl 3-[(4-nitrophenyl)carbamoyl]benzoate
CID 17175216
3-nitro-N-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]benzamide
CID 9253545
N-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]-3-nitrobenzamide
CID 9253557
[4-[(4-methylphenyl)carbamoyl]phenyl] 2-chloro-4-nitrobenzoate
CID 19176314

Frequently Asked Questions

What is the IUPAC name of [4-[(3-nitrobenzoyl)amino]phenyl] 2,4,5-trimethylfuran-3-carboxylate?
The IUPAC name of [4-[(3-nitrobenzoyl)amino]phenyl] 2,4,5-trimethylfuran-3-carboxylate (CID 9455517) is [4-[(3-nitrobenzoyl)amino]phenyl] 2,4,5-trimethylfuran-3-carboxylate.
What is the SMILES notation for [4-[(3-nitrobenzoyl)amino]phenyl] 2,4,5-trimethylfuran-3-carboxylate?
The canonical SMILES for [4-[(3-nitrobenzoyl)amino]phenyl] 2,4,5-trimethylfuran-3-carboxylate is Cc1oc(C)c(C(=O)Oc2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)c1C.
What is the InChIKey of [4-[(3-nitrobenzoyl)amino]phenyl] 2,4,5-trimethylfuran-3-carboxylate?
The InChIKey is GRVOTYLYEXNNQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O6/c1-12-13(2)28-14(3)19(12)21(25)29-18-9-7-16(8-10-18)22-20(24)15-5-4-6-17(11-15)23(26)27/h4-11H,1-3H3,(H,22,24).
What are the key properties of [4-[(3-nitrobenzoyl)amino]phenyl] 2,4,5-trimethylfuran-3-carboxylate?
[4-[(3-nitrobenzoyl)amino]phenyl] 2,4,5-trimethylfuran-3-carboxylate has a molecular weight of 394.38 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-nitrobenzoyl)amino]phenyl] 2,4,5-trimethylfuran-3-carboxylate is sourced from PubChem (CID 9455517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).