[2-(4-methoxyanilino)-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate

C18H16F2N2O8 — CID 41407102

IUPAC[2-(4-methoxyanilino)-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
SMILESCOc1ccc(NC(=O)COC(=O)c2cc(OC)c(OC(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H16F2N2O8/c1-27-11-5-3-10(4-6-11)21-16(23)9-29-17(24)12-7-14(28-2)15(30-18(19)20)8-13(12)22(25)26/h3-8,18H,9H2,1-2H3,(H,21,23)
InChIKeyJKTQELJQPSGEER-UHFFFAOYSA-N
MW426.33 g/mol
LogP3.01
Rot. Bonds9

About [2-(4-methoxyanilino)-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate

[2-(4-methoxyanilino)-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate (PubChem CID 41407102) has the molecular formula C18H16F2N2O8 and a molecular weight of 426.33 g/mol. Its IUPAC name is [2-(4-methoxyanilino)-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate.

Molecular Properties

Compound Name[2-(4-methoxyanilino)-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
PubChem CID41407102
Molecular FormulaC18H16F2N2O8
Molecular Weight426.33 g/mol
Exact Mass426.09
IUPAC Name[2-(4-methoxyanilino)-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
SMILESCOc1ccc(NC(=O)COC(=O)c2cc(OC)c(OC(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H16F2N2O8/c1-27-11-5-3-10(4-6-11)21-16(23)9-29-17(24)12-7-14(28-2)15(30-18(19)20)8-13(12)22(25)26/h3-8,18H,9H2,1-2H3,(H,21,23)
InChIKeyJKTQELJQPSGEER-UHFFFAOYSA-N
XLogP3.01
TPSA126.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.33
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-(4-methoxyanilino)-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate 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

[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 41407382
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 46676058
[2-(naphthalen-1-ylamino)-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 46675924
[2-(2,6-dichloroanilino)-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 46676097
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 41407219
[2-(3-methoxyanilino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2488752
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2615459
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2615354
4-(difluoromethoxy)-5-methoxy-2-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 42158088
[2-(3,5-dimethylanilino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2615434
[2-(3,4-diethoxyanilino)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 35484004
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 41407103

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyanilino)-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate?
The IUPAC name of [2-(4-methoxyanilino)-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate (CID 41407102) is [2-(4-methoxyanilino)-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate.
What is the SMILES notation for [2-(4-methoxyanilino)-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate?
The canonical SMILES for [2-(4-methoxyanilino)-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate is COc1ccc(NC(=O)COC(=O)c2cc(OC)c(OC(F)F)cc2[N+](=O)[O-])cc1.
What is the InChIKey of [2-(4-methoxyanilino)-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate?
The InChIKey is JKTQELJQPSGEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N2O8/c1-27-11-5-3-10(4-6-11)21-16(23)9-29-17(24)12-7-14(28-2)15(30-18(19)20)8-13(12)22(25)26/h3-8,18H,9H2,1-2H3,(H,21,23).
What are the key properties of [2-(4-methoxyanilino)-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate?
[2-(4-methoxyanilino)-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate has a molecular weight of 426.33 g/mol, XLogP of 3.01, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyanilino)-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate is sourced from PubChem (CID 41407102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).