(2,2-dimethyl-1,3-benzodioxol-4-yl) N-methylcarbamate;(3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate

C32H33Cl2NO7 — CID 88761891

IUPAC(2,2-dimethyl-1,3-benzodioxol-4-yl) N-methylcarbamate;(3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)C(C=C(Cl)Cl)C1C(=O)OCc1cccc(Oc2ccccc2)c1.CNC(=O)Oc1cccc2c1OC(C)(C)O2
InChIInChI=1S/C21H20Cl2O3.C11H13NO4/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;1-11(2)15-8-6-4-5-7(9(8)16-11)14-10(13)12-3/h3-12,17,19H,13H2,1-2H3;4-6H,1-3H3,(H,12,13)
InChIKeyBFVAOCSIVHMODD-UHFFFAOYSA-N
MW614.52 g/mol
LogP8.03
Rot. Bonds7

About (2,2-dimethyl-1,3-benzodioxol-4-yl) N-methylcarbamate;(3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate

(2,2-dimethyl-1,3-benzodioxol-4-yl) N-methylcarbamate;(3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 88761891) has the molecular formula C32H33Cl2NO7 and a molecular weight of 614.52 g/mol. Its IUPAC name is (2,2-dimethyl-1,3-benzodioxol-4-yl) N-methylcarbamate;(3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name(2,2-dimethyl-1,3-benzodioxol-4-yl) N-methylcarbamate;(3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID88761891
Molecular FormulaC32H33Cl2NO7
Molecular Weight614.52 g/mol
Exact Mass613.16
IUPAC Name(2,2-dimethyl-1,3-benzodioxol-4-yl) N-methylcarbamate;(3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)C(C=C(Cl)Cl)C1C(=O)OCc1cccc(Oc2ccccc2)c1.CNC(=O)Oc1cccc2c1OC(C)(C)O2
InChIInChI=1S/C21H20Cl2O3.C11H13NO4/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;1-11(2)15-8-6-4-5-7(9(8)16-11)14-10(13)12-3/h3-12,17,19H,13H2,1-2H3;4-6H,1-3H3,(H,12,13)
InChIKeyBFVAOCSIVHMODD-UHFFFAOYSA-N
XLogP8.03
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.52
LogP ≤ 58.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2,2-dimethyl-1,3-benzodioxol-4-yl) N-methylcarbamate;(3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
2-[3-[[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]oxymethyl]phenoxy]acetic acid
CID 139896329
(3-benzylphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 12944761
(3-phenoxyphenyl)methyl 2,2-dimethyl-3-(3,3,3-trifluoro-2-phenylprop-1-enyl)cyclopropane-1-carboxylate
CID 70518731
3-[(1S,3R)-2,2-dimethyl-3-[(3-phenoxyphenyl)methoxycarbonyl]cyclopropyl]prop-2-enoic acid
CID 54325367
(3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboximidate
CID 20571380
(3-phenoxyphenyl)methyl N-methylcarbamate
CID 23548707
(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
trans-[3-(4-fluorophenyl)phenyl]methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 88758972
trans-[3-(4-fluorophenyl)phenyl]methyl (1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 54249336

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-1,3-benzodioxol-4-yl) N-methylcarbamate;(3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of (2,2-dimethyl-1,3-benzodioxol-4-yl) N-methylcarbamate;(3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 88761891) is (2,2-dimethyl-1,3-benzodioxol-4-yl) N-methylcarbamate;(3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for (2,2-dimethyl-1,3-benzodioxol-4-yl) N-methylcarbamate;(3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for (2,2-dimethyl-1,3-benzodioxol-4-yl) N-methylcarbamate;(3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate is CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc1cccc(Oc2ccccc2)c1.CNC(=O)Oc1cccc2c1OC(C)(C)O2.
What is the InChIKey of (2,2-dimethyl-1,3-benzodioxol-4-yl) N-methylcarbamate;(3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is BFVAOCSIVHMODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2O3.C11H13NO4/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;1-11(2)15-8-6-4-5-7(9(8)16-11)14-10(13)12-3/h3-12,17,19H,13H2,1-2H3;4-6H,1-3H3,(H,12,13).
What are the key properties of (2,2-dimethyl-1,3-benzodioxol-4-yl) N-methylcarbamate;(3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
(2,2-dimethyl-1,3-benzodioxol-4-yl) N-methylcarbamate;(3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 614.52 g/mol, XLogP of 8.03, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-1,3-benzodioxol-4-yl) N-methylcarbamate;(3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 88761891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).