[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 2-(4-fluorophenyl)cyclopropane-1-carboxylate

C19H16F3NO6 — CID 55473263

IUPAC[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 2-(4-fluorophenyl)cyclopropane-1-carboxylate
SMILESCOc1cc(COC(=O)C2CC2c2ccc(F)cc2)c([N+](=O)[O-])cc1OC(F)F
InChIInChI=1S/C19H16F3NO6/c1-27-16-6-11(15(23(25)26)8-17(16)29-19(21)22)9-28-18(24)14-7-13(14)10-2-4-12(20)5-3-10/h2-6,8,13-14,19H,7,9H2,1H3
InChIKeyXZAVDBQYKVKBOE-UHFFFAOYSA-N
MW411.33 g/mol
LogP4.19
Rot. Bonds8

About [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 2-(4-fluorophenyl)cyclopropane-1-carboxylate

[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 2-(4-fluorophenyl)cyclopropane-1-carboxylate (PubChem CID 55473263) has the molecular formula C19H16F3NO6 and a molecular weight of 411.33 g/mol. Its IUPAC name is [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 2-(4-fluorophenyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Name[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 2-(4-fluorophenyl)cyclopropane-1-carboxylate
PubChem CID55473263
Molecular FormulaC19H16F3NO6
Molecular Weight411.33 g/mol
Exact Mass411.09
IUPAC Name[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 2-(4-fluorophenyl)cyclopropane-1-carboxylate
SMILESCOc1cc(COC(=O)C2CC2c2ccc(F)cc2)c([N+](=O)[O-])cc1OC(F)F
InChIInChI=1S/C19H16F3NO6/c1-27-16-6-11(15(23(25)26)8-17(16)29-19(21)22)9-28-18(24)14-7-13(14)10-2-4-12(20)5-3-10/h2-6,8,13-14,19H,7,9H2,1H3
InChIKeyXZAVDBQYKVKBOE-UHFFFAOYSA-N
XLogP4.19
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.33
LogP ≤ 54.19
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 [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 2-(4-fluorophenyl)cyclopropane-1-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

[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 1-(4-fluorophenyl)cyclobutane-1-carboxylate
CID 55538742
[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 55936593
4-(difluoromethoxy)-N'-[2-(4-fluorophenyl)acetyl]-5-methoxy-2-nitrobenzohydrazide
CID 34569772
[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 2-(4-chlorophenoxy)acetate
CID 24557238
(4,5-dimethoxy-2-nitrophenyl)methyl methyl carbonate
CID 163219715
[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 2-chloroquinoline-6-carboxylate
CID 55999576
[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 25463185
[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 55459297
[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 4-(furan-2-carbonylamino)butanoate
CID 55458548
[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 24557411
[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 4-chloro-3-(dimethylsulfamoyl)benzoate
CID 55459171
(5-chloro-2-methoxyphenyl)methyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 46676029

Frequently Asked Questions

What is the IUPAC name of [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 2-(4-fluorophenyl)cyclopropane-1-carboxylate?
The IUPAC name of [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 2-(4-fluorophenyl)cyclopropane-1-carboxylate (CID 55473263) is [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 2-(4-fluorophenyl)cyclopropane-1-carboxylate.
What is the SMILES notation for [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 2-(4-fluorophenyl)cyclopropane-1-carboxylate?
The canonical SMILES for [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 2-(4-fluorophenyl)cyclopropane-1-carboxylate is COc1cc(COC(=O)C2CC2c2ccc(F)cc2)c([N+](=O)[O-])cc1OC(F)F.
What is the InChIKey of [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 2-(4-fluorophenyl)cyclopropane-1-carboxylate?
The InChIKey is XZAVDBQYKVKBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3NO6/c1-27-16-6-11(15(23(25)26)8-17(16)29-19(21)22)9-28-18(24)14-7-13(14)10-2-4-12(20)5-3-10/h2-6,8,13-14,19H,7,9H2,1H3.
What are the key properties of [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 2-(4-fluorophenyl)cyclopropane-1-carboxylate?
[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 2-(4-fluorophenyl)cyclopropane-1-carboxylate has a molecular weight of 411.33 g/mol, XLogP of 4.19, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 2-(4-fluorophenyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 55473263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).