methyl 3-[2-[4-(difluoromethoxy)phenyl]ethylcarbamoyl]-5-nitrobenzoate

C18H16F2N2O6 — CID 9112906

IUPACmethyl 3-[2-[4-(difluoromethoxy)phenyl]ethylcarbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)NCCc2ccc(OC(F)F)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H16F2N2O6/c1-27-17(24)13-8-12(9-14(10-13)22(25)26)16(23)21-7-6-11-2-4-15(5-3-11)28-18(19)20/h2-5,8-10,18H,6-7H2,1H3,(H,21,23)
InChIKeyJFIFAKKXRBORPL-UHFFFAOYSA-N
MW394.33 g/mol
LogP2.96
Rot. Bonds8

About methyl 3-[2-[4-(difluoromethoxy)phenyl]ethylcarbamoyl]-5-nitrobenzoate

methyl 3-[2-[4-(difluoromethoxy)phenyl]ethylcarbamoyl]-5-nitrobenzoate (PubChem CID 9112906) has the molecular formula C18H16F2N2O6 and a molecular weight of 394.33 g/mol. Its IUPAC name is methyl 3-[2-[4-(difluoromethoxy)phenyl]ethylcarbamoyl]-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-[2-[4-(difluoromethoxy)phenyl]ethylcarbamoyl]-5-nitrobenzoate
PubChem CID9112906
Molecular FormulaC18H16F2N2O6
Molecular Weight394.33 g/mol
Exact Mass394.10
IUPAC Namemethyl 3-[2-[4-(difluoromethoxy)phenyl]ethylcarbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)NCCc2ccc(OC(F)F)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H16F2N2O6/c1-27-17(24)13-8-12(9-14(10-13)22(25)26)16(23)21-7-6-11-2-4-15(5-3-11)28-18(19)20/h2-5,8-10,18H,6-7H2,1H3,(H,21,23)
InChIKeyJFIFAKKXRBORPL-UHFFFAOYSA-N
XLogP2.96
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.33
LogP ≤ 52.96
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'}

Analyze methyl 3-[2-[4-(difluoromethoxy)phenyl]ethylcarbamoyl]-5-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

N-[2-[4-(difluoromethoxy)phenyl]ethyl]-4-methylbenzamide
CID 7997620
methyl 3-[(4-methylphenyl)methylcarbamoyl]-5-nitrobenzoate
CID 1279660
3-O-[2-(4-methoxyphenyl)ethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 2662406
N-[2-[4-(difluoromethoxy)phenyl]ethyl]-3-(methoxymethyl)benzamide
CID 51201923
methyl 3-(hexylcarbamoyl)-5-nitrobenzoate
CID 3522987
N-[2-(4-chlorophenyl)ethyl]-4-(difluoromethoxy)benzamide
CID 27646459
methyl 3-nitro-5-[[(2R)-4-phenylbutan-2-yl]carbamoyl]benzoate
CID 1311432
methyl 3-[[3-(difluoromethoxy)-4-methoxyphenyl]carbamoyl]-5-nitrobenzoate
CID 38082437
4-(difluoromethoxy)-N-[2-(3,4-dihydroxyphenyl)ethyl]benzamide
CID 78796652
N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-hydroxy-4-methoxybenzamide
CID 27884454
methyl 3-[2-(4-chlorophenyl)sulfanylethylcarbamoyl]-5-nitrobenzoate
CID 9258815
N-[2-[(3,5-dinitrobenzoyl)amino]ethyl]-3,5-dinitrobenzamide
CID 4600343

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[4-(difluoromethoxy)phenyl]ethylcarbamoyl]-5-nitrobenzoate?
The IUPAC name of methyl 3-[2-[4-(difluoromethoxy)phenyl]ethylcarbamoyl]-5-nitrobenzoate (CID 9112906) is methyl 3-[2-[4-(difluoromethoxy)phenyl]ethylcarbamoyl]-5-nitrobenzoate.
What is the SMILES notation for methyl 3-[2-[4-(difluoromethoxy)phenyl]ethylcarbamoyl]-5-nitrobenzoate?
The canonical SMILES for methyl 3-[2-[4-(difluoromethoxy)phenyl]ethylcarbamoyl]-5-nitrobenzoate is COC(=O)c1cc(C(=O)NCCc2ccc(OC(F)F)cc2)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-[2-[4-(difluoromethoxy)phenyl]ethylcarbamoyl]-5-nitrobenzoate?
The InChIKey is JFIFAKKXRBORPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N2O6/c1-27-17(24)13-8-12(9-14(10-13)22(25)26)16(23)21-7-6-11-2-4-15(5-3-11)28-18(19)20/h2-5,8-10,18H,6-7H2,1H3,(H,21,23).
What are the key properties of methyl 3-[2-[4-(difluoromethoxy)phenyl]ethylcarbamoyl]-5-nitrobenzoate?
methyl 3-[2-[4-(difluoromethoxy)phenyl]ethylcarbamoyl]-5-nitrobenzoate has a molecular weight of 394.33 g/mol, XLogP of 2.96, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[4-(difluoromethoxy)phenyl]ethylcarbamoyl]-5-nitrobenzoate is sourced from PubChem (CID 9112906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).