(3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboximidate

C21H21Cl2NO2 — CID 20571380

IUPAC(3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboximidate
SMILES[H]/N=C(\OCc1cccc(Oc2ccccc2)c1)C1C(C=C(Cl)Cl)C1(C)C
InChIInChI=1S/C21H21Cl2NO2/c1-21(2)17(12-18(22)23)19(21)20(24)25-13-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-12,17,19,24H,13H2,1-2H3/b24-20-
InChIKeyLTMASQIDMLMOTK-GFMRDNFCSA-N
MW390.31 g/mol
LogP6.56
Rot. Bonds6

About (3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboximidate

(3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboximidate (PubChem CID 20571380) has the molecular formula C21H21Cl2NO2 and a molecular weight of 390.31 g/mol. Its IUPAC name is (3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboximidate.

Molecular Properties

Compound Name(3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboximidate
PubChem CID20571380
Molecular FormulaC21H21Cl2NO2
Molecular Weight390.31 g/mol
Exact Mass389.09
IUPAC Name(3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboximidate
SMILES[H]/N=C(\OCc1cccc(Oc2ccccc2)c1)C1C(C=C(Cl)Cl)C1(C)C
InChIInChI=1S/C21H21Cl2NO2/c1-21(2)17(12-18(22)23)19(21)20(24)25-13-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-12,17,19,24H,13H2,1-2H3/b24-20-
InChIKeyLTMASQIDMLMOTK-GFMRDNFCSA-N
XLogP6.56
TPSA42.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.31
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carbonyl chloride;(3-phenoxyphenyl)methanol;(3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 157120524
(3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2-ethyl-2-methylcyclopropane-1-carboxylate
CID 42640558
(3-phenoxyphenyl)methyl 2,2-dimethyl-3-(3,3,3-trifluoro-2-phenylprop-1-enyl)cyclopropane-1-carboxylate
CID 70518731
2-[3-[[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]oxymethyl]phenoxy]acetic acid
CID 139896329
3-[(1S,3R)-2,2-dimethyl-3-[(3-phenoxyphenyl)methoxycarbonyl]cyclopropyl]prop-2-enoic acid
CID 54325367
(3-benzylphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 12944761
(2,2-dimethyl-1,3-benzodioxol-4-yl) N-methylcarbamate;(3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 88761891
bis((2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate);(3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 87497399
(3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate;[(1R,5S)-3,3,5-trimethylcyclohexyl] pyridine-3-carboxylate
CID 87515648
trans-(3-phenoxyphenyl)methyl (1R,3S)-3-(3-tert-butylsulfanyl-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 57018271
cis-(3-phenoxyphenyl)methyl (1R,3R)-2,2-dimethyl-3-(2-methylpropoxyiminomethyl)cyclopropane-1-carboxylate
CID 54261640
1-(but-1-en-2-yloxymethyl)-3-phenoxybenzene
CID 21281086

Frequently Asked Questions

What is the IUPAC name of (3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboximidate?
The IUPAC name of (3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboximidate (CID 20571380) is (3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboximidate.
What is the SMILES notation for (3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboximidate?
The canonical SMILES for (3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboximidate is [H]/N=C(\OCc1cccc(Oc2ccccc2)c1)C1C(C=C(Cl)Cl)C1(C)C.
What is the InChIKey of (3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboximidate?
The InChIKey is LTMASQIDMLMOTK-GFMRDNFCSA-N. The full InChI is InChI=1S/C21H21Cl2NO2/c1-21(2)17(12-18(22)23)19(21)20(24)25-13-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-12,17,19,24H,13H2,1-2H3/b24-20-.
What are the key properties of (3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboximidate?
(3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboximidate has a molecular weight of 390.31 g/mol, XLogP of 6.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboximidate is sourced from PubChem (CID 20571380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).