(3-phenoxyphenyl)methyl 2,2-dichloro-1-(4-nitrophenyl)cyclopropane-1-carboxylate

C23H17Cl2NO5 — CID 86278697

IUPAC(3-phenoxyphenyl)methyl 2,2-dichloro-1-(4-nitrophenyl)cyclopropane-1-carboxylate
SMILESO=C(OCc1cccc(Oc2ccccc2)c1)C1(c2ccc([N+](=O)[O-])cc2)CC1(Cl)Cl
InChIInChI=1S/C23H17Cl2NO5/c24-23(25)15-22(23,17-9-11-18(12-10-17)26(28)29)21(27)30-14-16-5-4-8-20(13-16)31-19-6-2-1-3-7-19/h1-13H,14-15H2
InChIKeySDAXXLMFXQLDJE-UHFFFAOYSA-N
MW458.30 g/mol
LogP5.95
Rot. Bonds7

About (3-phenoxyphenyl)methyl 2,2-dichloro-1-(4-nitrophenyl)cyclopropane-1-carboxylate

(3-phenoxyphenyl)methyl 2,2-dichloro-1-(4-nitrophenyl)cyclopropane-1-carboxylate (PubChem CID 86278697) has the molecular formula C23H17Cl2NO5 and a molecular weight of 458.30 g/mol. Its IUPAC name is (3-phenoxyphenyl)methyl 2,2-dichloro-1-(4-nitrophenyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Name(3-phenoxyphenyl)methyl 2,2-dichloro-1-(4-nitrophenyl)cyclopropane-1-carboxylate
PubChem CID86278697
Molecular FormulaC23H17Cl2NO5
Molecular Weight458.30 g/mol
Exact Mass457.05
IUPAC Name(3-phenoxyphenyl)methyl 2,2-dichloro-1-(4-nitrophenyl)cyclopropane-1-carboxylate
SMILESO=C(OCc1cccc(Oc2ccccc2)c1)C1(c2ccc([N+](=O)[O-])cc2)CC1(Cl)Cl
InChIInChI=1S/C23H17Cl2NO5/c24-23(25)15-22(23,17-9-11-18(12-10-17)26(28)29)21(27)30-14-16-5-4-8-20(13-16)31-19-6-2-1-3-7-19/h1-13H,14-15H2
InChIKeySDAXXLMFXQLDJE-UHFFFAOYSA-N
XLogP5.95
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.30
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(4-nitrophenoxy)phenyl]methyl 2,2-dichloro-1-(4-ethoxyphenyl)cyclopropane-1-carboxylate
CID 139602111
[3-(4-nitrophenoxy)phenyl]methyl benzoate
CID 126177903
[3-(4-nitrophenoxy)phenyl]methyl 2-(4-chlorophenyl)acetate
CID 126182645
benzyl 3-(4-nitrophenoxy)benzoate
CID 957442
[3-(4-nitrophenoxy)phenyl]methyl naphthalene-1-carboxylate
CID 3953343
[3-(4-nitrophenoxy)phenyl]methyl 4-amino-3,5-dibromobenzoate
CID 126177867
[3-(4-nitrophenoxy)phenyl]methyl 2-[[2-[(2-phenylacetyl)amino]acetyl]amino]acetate
CID 3928955
(3-nitrophenyl)methyl 3-phenoxybenzoate
CID 2097644
[3-(4-nitrophenoxy)phenyl]methyl 2-anilinobenzoate
CID 126187083
[3-(4-nitrophenoxy)phenyl]methyl thiophene-2-carboxylate
CID 5026526
[3-(4-nitrophenoxy)phenyl]methyl 4-tert-butylbenzoate
CID 126184221
[3-(4-nitrophenoxy)phenyl]methyl 2-(propanoylamino)acetate
CID 5027418

Frequently Asked Questions

What is the IUPAC name of (3-phenoxyphenyl)methyl 2,2-dichloro-1-(4-nitrophenyl)cyclopropane-1-carboxylate?
The IUPAC name of (3-phenoxyphenyl)methyl 2,2-dichloro-1-(4-nitrophenyl)cyclopropane-1-carboxylate (CID 86278697) is (3-phenoxyphenyl)methyl 2,2-dichloro-1-(4-nitrophenyl)cyclopropane-1-carboxylate.
What is the SMILES notation for (3-phenoxyphenyl)methyl 2,2-dichloro-1-(4-nitrophenyl)cyclopropane-1-carboxylate?
The canonical SMILES for (3-phenoxyphenyl)methyl 2,2-dichloro-1-(4-nitrophenyl)cyclopropane-1-carboxylate is O=C(OCc1cccc(Oc2ccccc2)c1)C1(c2ccc([N+](=O)[O-])cc2)CC1(Cl)Cl.
What is the InChIKey of (3-phenoxyphenyl)methyl 2,2-dichloro-1-(4-nitrophenyl)cyclopropane-1-carboxylate?
The InChIKey is SDAXXLMFXQLDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2NO5/c24-23(25)15-22(23,17-9-11-18(12-10-17)26(28)29)21(27)30-14-16-5-4-8-20(13-16)31-19-6-2-1-3-7-19/h1-13H,14-15H2.
What are the key properties of (3-phenoxyphenyl)methyl 2,2-dichloro-1-(4-nitrophenyl)cyclopropane-1-carboxylate?
(3-phenoxyphenyl)methyl 2,2-dichloro-1-(4-nitrophenyl)cyclopropane-1-carboxylate has a molecular weight of 458.30 g/mol, XLogP of 5.95, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenoxyphenyl)methyl 2,2-dichloro-1-(4-nitrophenyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 86278697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).