[3-(4-nitrophenoxy)phenyl]methyl 2,2-dichloro-1-(4-ethoxyphenyl)cyclopropane-1-carboxylate

C25H21Cl2NO6 — CID 139602111

IUPAC[3-(4-nitrophenoxy)phenyl]methyl 2,2-dichloro-1-(4-ethoxyphenyl)cyclopropane-1-carboxylate
SMILESCCOc1ccc(C2(C(=O)OCc3cccc(Oc4ccc([N+](=O)[O-])cc4)c3)CC2(Cl)Cl)cc1
InChIInChI=1S/C25H21Cl2NO6/c1-2-32-20-10-6-18(7-11-20)24(16-25(24,26)27)23(29)33-15-17-4-3-5-22(14-17)34-21-12-8-19(9-13-21)28(30)31/h3-14H,2,15-16H2,1H3
InChIKeyKTWBUSSQPUISOY-UHFFFAOYSA-N
MW502.35 g/mol
LogP6.34
Rot. Bonds9

About [3-(4-nitrophenoxy)phenyl]methyl 2,2-dichloro-1-(4-ethoxyphenyl)cyclopropane-1-carboxylate

[3-(4-nitrophenoxy)phenyl]methyl 2,2-dichloro-1-(4-ethoxyphenyl)cyclopropane-1-carboxylate (PubChem CID 139602111) has the molecular formula C25H21Cl2NO6 and a molecular weight of 502.35 g/mol. Its IUPAC name is [3-(4-nitrophenoxy)phenyl]methyl 2,2-dichloro-1-(4-ethoxyphenyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Name[3-(4-nitrophenoxy)phenyl]methyl 2,2-dichloro-1-(4-ethoxyphenyl)cyclopropane-1-carboxylate
PubChem CID139602111
Molecular FormulaC25H21Cl2NO6
Molecular Weight502.35 g/mol
Exact Mass501.07
IUPAC Name[3-(4-nitrophenoxy)phenyl]methyl 2,2-dichloro-1-(4-ethoxyphenyl)cyclopropane-1-carboxylate
SMILESCCOc1ccc(C2(C(=O)OCc3cccc(Oc4ccc([N+](=O)[O-])cc4)c3)CC2(Cl)Cl)cc1
InChIInChI=1S/C25H21Cl2NO6/c1-2-32-20-10-6-18(7-11-20)24(16-25(24,26)27)23(29)33-15-17-4-3-5-22(14-17)34-21-12-8-19(9-13-21)28(30)31/h3-14H,2,15-16H2,1H3
InChIKeyKTWBUSSQPUISOY-UHFFFAOYSA-N
XLogP6.34
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.35
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3-phenoxyphenyl)methyl 2,2-dichloro-1-(4-nitrophenyl)cyclopropane-1-carboxylate
CID 86278697
[3-(4-nitrophenoxy)phenyl]methyl 2-(4-chlorophenyl)acetate
CID 126182645
[3-(4-nitrophenoxy)phenyl]methyl benzoate
CID 126177903
1-ethyl-3-(4-nitrophenoxy)benzene
CID 22968899
[3-(4-nitrophenoxy)phenyl]methyl 2-(propanoylamino)acetate
CID 5027418
[3-(4-nitrophenoxy)phenyl]methyl 4-tert-butylbenzoate
CID 126184221
[3-(4-nitrophenoxy)phenyl]methyl 4-amino-3,5-dibromobenzoate
CID 126177867
[3-(4-nitrophenoxy)phenyl]methyl naphthalene-1-carboxylate
CID 3953343
[3-(4-nitrophenoxy)phenyl]methyl thiophene-2-carboxylate
CID 5026526
[3-(4-nitrophenoxy)phenyl]methyl 4-[(3-methylphenoxy)methyl]benzoate
CID 126183545
benzyl 3-(4-nitrophenoxy)benzoate
CID 957442
[3-(4-nitrophenoxy)phenyl]methyl 4-(4-nitroanilino)-4-oxobutanoate
CID 126186422

Frequently Asked Questions

What is the IUPAC name of [3-(4-nitrophenoxy)phenyl]methyl 2,2-dichloro-1-(4-ethoxyphenyl)cyclopropane-1-carboxylate?
The IUPAC name of [3-(4-nitrophenoxy)phenyl]methyl 2,2-dichloro-1-(4-ethoxyphenyl)cyclopropane-1-carboxylate (CID 139602111) is [3-(4-nitrophenoxy)phenyl]methyl 2,2-dichloro-1-(4-ethoxyphenyl)cyclopropane-1-carboxylate.
What is the SMILES notation for [3-(4-nitrophenoxy)phenyl]methyl 2,2-dichloro-1-(4-ethoxyphenyl)cyclopropane-1-carboxylate?
The canonical SMILES for [3-(4-nitrophenoxy)phenyl]methyl 2,2-dichloro-1-(4-ethoxyphenyl)cyclopropane-1-carboxylate is CCOc1ccc(C2(C(=O)OCc3cccc(Oc4ccc([N+](=O)[O-])cc4)c3)CC2(Cl)Cl)cc1.
What is the InChIKey of [3-(4-nitrophenoxy)phenyl]methyl 2,2-dichloro-1-(4-ethoxyphenyl)cyclopropane-1-carboxylate?
The InChIKey is KTWBUSSQPUISOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2NO6/c1-2-32-20-10-6-18(7-11-20)24(16-25(24,26)27)23(29)33-15-17-4-3-5-22(14-17)34-21-12-8-19(9-13-21)28(30)31/h3-14H,2,15-16H2,1H3.
What are the key properties of [3-(4-nitrophenoxy)phenyl]methyl 2,2-dichloro-1-(4-ethoxyphenyl)cyclopropane-1-carboxylate?
[3-(4-nitrophenoxy)phenyl]methyl 2,2-dichloro-1-(4-ethoxyphenyl)cyclopropane-1-carboxylate has a molecular weight of 502.35 g/mol, XLogP of 6.34, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-nitrophenoxy)phenyl]methyl 2,2-dichloro-1-(4-ethoxyphenyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 139602111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).