(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl (1R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate

C16H14Cl2F4O3 — CID 15510035

IUPAC(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl (1R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCOc1c(F)c(F)c(COC(=O)[C@@H]2C(C=C(Cl)Cl)C2(C)C)c(F)c1F
InChIInChI=1S/C16H14Cl2F4O3/c1-16(2)7(4-8(17)18)9(16)15(23)25-5-6-10(19)12(21)14(24-3)13(22)11(6)20/h4,7,9H,5H2,1-3H3/t7?,9-/m0/s1
InChIKeyWYPSWMAHRRKNQR-NETXQHHPSA-N
MW401.18 g/mol
LogP4.89
Rot. Bonds5

About (2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl (1R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate

(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl (1R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 15510035) has the molecular formula C16H14Cl2F4O3 and a molecular weight of 401.18 g/mol. Its IUPAC name is (2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl (1R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl (1R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID15510035
Molecular FormulaC16H14Cl2F4O3
Molecular Weight401.18 g/mol
Exact Mass400.03
IUPAC Name(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl (1R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCOc1c(F)c(F)c(COC(=O)[C@@H]2C(C=C(Cl)Cl)C2(C)C)c(F)c1F
InChIInChI=1S/C16H14Cl2F4O3/c1-16(2)7(4-8(17)18)9(16)15(23)25-5-6-10(19)12(21)14(24-3)13(22)11(6)20/h4,7,9H,5H2,1-3H3/t7?,9-/m0/s1
InChIKeyWYPSWMAHRRKNQR-NETXQHHPSA-N
XLogP4.89
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.18
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

trans-(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 139924676
(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl 2,2-dimethyl-3-(2-methyl-3-oxoprop-1-enyl)cyclopropane-1-carboxylate
CID 74019562
(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl 3-formyl-2,2-dimethylcyclopropane-1-carboxylate
CID 19351655
cis-(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl (1S,3R)-2,2-dimethyl-3-(2,3,3,3-tetrafluoroprop-1-enyl)cyclopropane-1-carboxylate
CID 150247491
trans-(2,3,5,6-tetrafluoro-4-pyridinyl)methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 88661930
cis-(2,3,5,6-tetrafluorophenyl)methyl (1R,3S)-3-[(Z)-2-chloroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 90376918
(2,3,5,6-tetrafluoro-4-methylphenyl)methyl (1R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 15515189
cis-(2,3,4,5,6-pentafluorophenyl)methyl (1R,3R)-2,2-dimethyl-3-[(Z)-prop-1-enyl]cyclopropane-1-carboxylate
CID 23730914
[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl 2,2-dimethyl-3-(2,3,3-trifluoroprop-1-enyl)cyclopropane-1-carboxylate
CID 175504935
trans-[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl (1S,3S)-3-(2-chloro-3-ethoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 154207375
[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl (1R)-2,2-dimethyl-3-[(E)-prop-1-enyl]cyclopropane-1-carboxylate
CID 15515195
trans-[2,3,5,6-tetrafluoro-4-(propoxymethyl)phenyl]methyl (1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 154478380

Frequently Asked Questions

What is the IUPAC name of (2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl (1R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of (2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl (1R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 15510035) is (2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl (1R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for (2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl (1R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for (2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl (1R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate is COc1c(F)c(F)c(COC(=O)[C@@H]2C(C=C(Cl)Cl)C2(C)C)c(F)c1F.
What is the InChIKey of (2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl (1R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is WYPSWMAHRRKNQR-NETXQHHPSA-N. The full InChI is InChI=1S/C16H14Cl2F4O3/c1-16(2)7(4-8(17)18)9(16)15(23)25-5-6-10(19)12(21)14(24-3)13(22)11(6)20/h4,7,9H,5H2,1-3H3/t7?,9-/m0/s1.
What are the key properties of (2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl (1R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl (1R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 401.18 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl (1R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 15510035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).