[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate

C21H21FN2O6 — CID 7866472

IUPAC[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)C1(c2ccc(F)cc2)CCCC1
InChIInChI=1S/C21H21FN2O6/c1-29-18-12-16(24(27)28)8-9-17(18)23-19(25)13-30-20(26)21(10-2-3-11-21)14-4-6-15(22)7-5-14/h4-9,12H,2-3,10-11,13H2,1H3,(H,23,25)
InChIKeyIYZCABSLVPLMSN-UHFFFAOYSA-N
MW416.41 g/mol
LogP3.74
Rot. Bonds7

About [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate

[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate (PubChem CID 7866472) has the molecular formula C21H21FN2O6 and a molecular weight of 416.41 g/mol. Its IUPAC name is [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Name[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
PubChem CID7866472
Molecular FormulaC21H21FN2O6
Molecular Weight416.41 g/mol
Exact Mass416.14
IUPAC Name[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)C1(c2ccc(F)cc2)CCCC1
InChIInChI=1S/C21H21FN2O6/c1-29-18-12-16(24(27)28)8-9-17(18)23-19(25)13-30-20(26)21(10-2-3-11-21)14-4-6-15(22)7-5-14/h4-9,12H,2-3,10-11,13H2,1H3,(H,23,25)
InChIKeyIYZCABSLVPLMSN-UHFFFAOYSA-N
XLogP3.74
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.41
LogP ≤ 53.74
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'}

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Related Compounds

[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate
CID 8588907
[2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl] 1-(4-fluorophenyl)cyclobutane-1-carboxylate
CID 55538734
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 1-(4-fluorophenyl)cyclobutane-1-carboxylate
CID 55532600
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 8589080
[2-(2,5-dimethylanilino)-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 7866428
[2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 23850364
[2-(3-methoxyanilino)-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 7866395
[2-(2,4-difluoroanilino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
CID 7996261
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3,4-difluorobenzoate
CID 30305797
N-(2-methoxy-4-nitrophenyl)-2-(2-methoxyphenoxy)acetamide
CID 7720081
2-[1-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]cyclohexyl]acetic acid
CID 4080153
[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 2355135

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate?
The IUPAC name of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate (CID 7866472) is [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate.
What is the SMILES notation for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate?
The canonical SMILES for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate is COc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)C1(c2ccc(F)cc2)CCCC1.
What is the InChIKey of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate?
The InChIKey is IYZCABSLVPLMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O6/c1-29-18-12-16(24(27)28)8-9-17(18)23-19(25)13-30-20(26)21(10-2-3-11-21)14-4-6-15(22)7-5-14/h4-9,12H,2-3,10-11,13H2,1H3,(H,23,25).
What are the key properties of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate?
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate has a molecular weight of 416.41 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 7866472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).