[5-ethoxy-2-fluoro-4-(4-nitrophenoxy)phenyl] N-tert-butylcarbamate

C19H21FN2O6 — CID 141158277

IUPAC[5-ethoxy-2-fluoro-4-(4-nitrophenoxy)phenyl] N-tert-butylcarbamate
SMILESCCOc1cc(OC(=O)NC(C)(C)C)c(F)cc1Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H21FN2O6/c1-5-26-16-11-15(28-18(23)21-19(2,3)4)14(20)10-17(16)27-13-8-6-12(7-9-13)22(24)25/h6-11H,5H2,1-4H3,(H,21,23)
InChIKeyHBYMLDCTWRTTIP-UHFFFAOYSA-N
MW392.38 g/mol
LogP4.81
Rot. Bonds6

About [5-ethoxy-2-fluoro-4-(4-nitrophenoxy)phenyl] N-tert-butylcarbamate

[5-ethoxy-2-fluoro-4-(4-nitrophenoxy)phenyl] N-tert-butylcarbamate (PubChem CID 141158277) has the molecular formula C19H21FN2O6 and a molecular weight of 392.38 g/mol. Its IUPAC name is [5-ethoxy-2-fluoro-4-(4-nitrophenoxy)phenyl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[5-ethoxy-2-fluoro-4-(4-nitrophenoxy)phenyl] N-tert-butylcarbamate
PubChem CID141158277
Molecular FormulaC19H21FN2O6
Molecular Weight392.38 g/mol
Exact Mass392.14
IUPAC Name[5-ethoxy-2-fluoro-4-(4-nitrophenoxy)phenyl] N-tert-butylcarbamate
SMILESCCOc1cc(OC(=O)NC(C)(C)C)c(F)cc1Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H21FN2O6/c1-5-26-16-11-15(28-18(23)21-19(2,3)4)14(20)10-17(16)27-13-8-6-12(7-9-13)22(24)25/h6-11H,5H2,1-4H3,(H,21,23)
InChIKeyHBYMLDCTWRTTIP-UHFFFAOYSA-N
XLogP4.81
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.38
LogP ≤ 54.81
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

[1-[3-ethoxy-4-(4-nitrophenoxy)phenyl]-2-methylpropan-2-yl] carbamate
CID 68966893
(4-fluoro-2-nitrophenyl) N-tert-butylcarbamate
CID 174510281
[3-(2-methyl-4-nitrophenoxy)phenyl] N-tert-butylcarbamate
CID 141158275
(4-nitrophenyl) N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate
CID 66584101
2,4-difluoro-1-(4-nitrophenoxy)benzene
CID 3015409
(4-nitrophenyl) N-(2-methyl-1-phenylpropan-2-yl)carbamate
CID 59365414
1-(2-ethoxy-4-fluoro-5-nitrophenyl)ethanone
CID 171013229
[2-nitro-4-(trifluoromethyl)phenyl] N-tert-butylcarbamate
CID 174495859
2-(4-ethoxyphenoxy)-5-nitroaniline
CID 62506652
4-(chloromethyl)-2-fluoro-1-(4-nitrophenoxy)benzene
CID 54915517
(4-nitrophenyl) N-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]carbamate
CID 59822966
N-(2-ethoxy-4-fluorophenyl)-3-(4-nitrophenoxy)propanamide
CID 78892551

Frequently Asked Questions

What is the IUPAC name of [5-ethoxy-2-fluoro-4-(4-nitrophenoxy)phenyl] N-tert-butylcarbamate?
The IUPAC name of [5-ethoxy-2-fluoro-4-(4-nitrophenoxy)phenyl] N-tert-butylcarbamate (CID 141158277) is [5-ethoxy-2-fluoro-4-(4-nitrophenoxy)phenyl] N-tert-butylcarbamate.
What is the SMILES notation for [5-ethoxy-2-fluoro-4-(4-nitrophenoxy)phenyl] N-tert-butylcarbamate?
The canonical SMILES for [5-ethoxy-2-fluoro-4-(4-nitrophenoxy)phenyl] N-tert-butylcarbamate is CCOc1cc(OC(=O)NC(C)(C)C)c(F)cc1Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [5-ethoxy-2-fluoro-4-(4-nitrophenoxy)phenyl] N-tert-butylcarbamate?
The InChIKey is HBYMLDCTWRTTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O6/c1-5-26-16-11-15(28-18(23)21-19(2,3)4)14(20)10-17(16)27-13-8-6-12(7-9-13)22(24)25/h6-11H,5H2,1-4H3,(H,21,23).
What are the key properties of [5-ethoxy-2-fluoro-4-(4-nitrophenoxy)phenyl] N-tert-butylcarbamate?
[5-ethoxy-2-fluoro-4-(4-nitrophenoxy)phenyl] N-tert-butylcarbamate has a molecular weight of 392.38 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-ethoxy-2-fluoro-4-(4-nitrophenoxy)phenyl] N-tert-butylcarbamate is sourced from PubChem (CID 141158277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).