2-[3-[[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]oxymethyl]phenoxy]acetic acid

C17H18Cl2O5 — CID 139896329

IUPAC2-[3-[[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]oxymethyl]phenoxy]acetic acid
SMILESCC1(C)C(C=C(Cl)Cl)C1C(=O)OCc1cccc(OCC(=O)O)c1
InChIInChI=1S/C17H18Cl2O5/c1-17(2)12(7-13(18)19)15(17)16(22)24-8-10-4-3-5-11(6-10)23-9-14(20)21/h3-7,12,15H,8-9H2,1-2H3,(H,20,21)
InChIKeyGJZWGXYYHUHBLF-UHFFFAOYSA-N
MW373.23 g/mol
LogP3.78
Rot. Bonds7

About 2-[3-[[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]oxymethyl]phenoxy]acetic acid

2-[3-[[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]oxymethyl]phenoxy]acetic acid (PubChem CID 139896329) has the molecular formula C17H18Cl2O5 and a molecular weight of 373.23 g/mol. Its IUPAC name is 2-[3-[[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]oxymethyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]oxymethyl]phenoxy]acetic acid
PubChem CID139896329
Molecular FormulaC17H18Cl2O5
Molecular Weight373.23 g/mol
Exact Mass372.05
IUPAC Name2-[3-[[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]oxymethyl]phenoxy]acetic acid
SMILESCC1(C)C(C=C(Cl)Cl)C1C(=O)OCc1cccc(OCC(=O)O)c1
InChIInChI=1S/C17H18Cl2O5/c1-17(2)12(7-13(18)19)15(17)16(22)24-8-10-4-3-5-11(6-10)23-9-14(20)21/h3-7,12,15H,8-9H2,1-2H3,(H,20,21)
InChIKeyGJZWGXYYHUHBLF-UHFFFAOYSA-N
XLogP3.78
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.23
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-benzylphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 12944761
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-ethoxyphenyl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 78178180
trans-[3-(3-fluorophenyl)phenyl]methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 88757633
trans-[3-(4-fluorophenyl)phenyl]methyl (1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 54249336
trans-[3-(4-fluorophenyl)phenyl]methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 88758972
(3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2-ethyl-2-methylcyclopropane-1-carboxylate
CID 42640558
cis-(3-methoxyphenyl)methyl (1R,3R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 6442466
trans-(3-phenylphenyl)methyl (1R,3R)-3-(2,3-dichloro-3,3-difluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 88777574
trans-[3-(5-bromofuran-2-yl)phenyl]methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 86739182
3-[(1S,3R)-2,2-dimethyl-3-[(3-phenoxyphenyl)methoxycarbonyl]cyclopropyl]prop-2-enoic acid
CID 54325367
(2,2-dimethyl-1,3-benzodioxol-4-yl) N-methylcarbamate;(3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 88761891

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]oxymethyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]oxymethyl]phenoxy]acetic acid (CID 139896329) is 2-[3-[[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]oxymethyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]oxymethyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]oxymethyl]phenoxy]acetic acid is CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc1cccc(OCC(=O)O)c1.
What is the InChIKey of 2-[3-[[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]oxymethyl]phenoxy]acetic acid?
The InChIKey is GJZWGXYYHUHBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2O5/c1-17(2)12(7-13(18)19)15(17)16(22)24-8-10-4-3-5-11(6-10)23-9-14(20)21/h3-7,12,15H,8-9H2,1-2H3,(H,20,21).
What are the key properties of 2-[3-[[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]oxymethyl]phenoxy]acetic acid?
2-[3-[[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]oxymethyl]phenoxy]acetic acid has a molecular weight of 373.23 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]oxymethyl]phenoxy]acetic acid is sourced from PubChem (CID 139896329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).