[3-(furan-2-yl)-2-methylphenyl]methyl 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

C21H20ClF3O3 — CID 13245914

IUPAC[3-(furan-2-yl)-2-methylphenyl]methyl 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCc1c(COC(=O)C2C(/C=C(\Cl)C(F)(F)F)C2(C)C)cccc1-c1ccco1
InChIInChI=1S/C21H20ClF3O3/c1-12-13(6-4-7-14(12)16-8-5-9-27-16)11-28-19(26)18-15(20(18,2)3)10-17(22)21(23,24)25/h4-10,15,18H,11H2,1-3H3/b17-10-
InChIKeyVIHOFPFYWCLLOY-YVLHZVERSA-N
MW412.84 g/mol
LogP6.26
Rot. Bonds5

About [3-(furan-2-yl)-2-methylphenyl]methyl 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

[3-(furan-2-yl)-2-methylphenyl]methyl 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 13245914) has the molecular formula C21H20ClF3O3 and a molecular weight of 412.84 g/mol. Its IUPAC name is [3-(furan-2-yl)-2-methylphenyl]methyl 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[3-(furan-2-yl)-2-methylphenyl]methyl 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID13245914
Molecular FormulaC21H20ClF3O3
Molecular Weight412.84 g/mol
Exact Mass412.11
IUPAC Name[3-(furan-2-yl)-2-methylphenyl]methyl 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCc1c(COC(=O)C2C(/C=C(\Cl)C(F)(F)F)C2(C)C)cccc1-c1ccco1
InChIInChI=1S/C21H20ClF3O3/c1-12-13(6-4-7-14(12)16-8-5-9-27-16)11-28-19(26)18-15(20(18,2)3)10-17(22)21(23,24)25/h4-10,15,18H,11H2,1-3H3/b17-10-
InChIKeyVIHOFPFYWCLLOY-YVLHZVERSA-N
XLogP6.26
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.84
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2-methyl-3-phenylphenyl)methyl (1R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 13187215
[2-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]methyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 123409097
cis-[3-(2,2-dichloroethenyl)-2-methylphenyl]methyl (1R,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 88521546
trans-[2-(difluoromethyl)furan-3-yl]methyl (1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 54394000
trans-[3-(4-chlorophenyl)-2-fluorophenyl]methyl (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 66575671
(2-methyl-3-phenylphenyl)methyl 3-[(E)-2-chloroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 20605263
trans-(6-fluoro-2-pyridinyl)methyl (1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 54192505
(3-iodo-2,6-dimethylphenyl)methyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 173427790
trans-(3,5-difluoro-2,6-dimethylphenyl)methyl (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 151885557
trans-[2-methyl-3-[3-(trifluoromethoxy)phenyl]phenyl]methyl (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 89179584
(2-chloro-6-fluorophenyl)methyl 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 88676277
(2,6-dimethyl-3-propan-2-ylphenyl)methyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 173428127

Frequently Asked Questions

What is the IUPAC name of [3-(furan-2-yl)-2-methylphenyl]methyl 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of [3-(furan-2-yl)-2-methylphenyl]methyl 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (CID 13245914) is [3-(furan-2-yl)-2-methylphenyl]methyl 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for [3-(furan-2-yl)-2-methylphenyl]methyl 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for [3-(furan-2-yl)-2-methylphenyl]methyl 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is Cc1c(COC(=O)C2C(/C=C(\Cl)C(F)(F)F)C2(C)C)cccc1-c1ccco1.
What is the InChIKey of [3-(furan-2-yl)-2-methylphenyl]methyl 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is VIHOFPFYWCLLOY-YVLHZVERSA-N. The full InChI is InChI=1S/C21H20ClF3O3/c1-12-13(6-4-7-14(12)16-8-5-9-27-16)11-28-19(26)18-15(20(18,2)3)10-17(22)21(23,24)25/h4-10,15,18H,11H2,1-3H3/b17-10-.
What are the key properties of [3-(furan-2-yl)-2-methylphenyl]methyl 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
[3-(furan-2-yl)-2-methylphenyl]methyl 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 412.84 g/mol, XLogP of 6.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(furan-2-yl)-2-methylphenyl]methyl 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 13245914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).