ethyl 2-[5-chloro-4-(4,4-difluoro-2-methylcyclohexen-1-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C20H27ClF2O3S — CID 118875656

IUPACethyl 2-[5-chloro-4-(4,4-difluoro-2-methylcyclohexen-1-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCCOC(=O)C(OC(C)(C)C)c1c(C)sc(Cl)c1C1=C(C)CC(F)(F)CC1
InChIInChI=1S/C20H27ClF2O3S/c1-7-25-18(24)16(26-19(4,5)6)14-12(3)27-17(21)15(14)13-8-9-20(22,23)10-11(13)2/h16H,7-10H2,1-6H3
InChIKeyUMFBFQFMHLNYNY-UHFFFAOYSA-N
MW420.95 g/mol
LogP6.72
Rot. Bonds5

About ethyl 2-[5-chloro-4-(4,4-difluoro-2-methylcyclohexen-1-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

ethyl 2-[5-chloro-4-(4,4-difluoro-2-methylcyclohexen-1-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 118875656) has the molecular formula C20H27ClF2O3S and a molecular weight of 420.95 g/mol. Its IUPAC name is ethyl 2-[5-chloro-4-(4,4-difluoro-2-methylcyclohexen-1-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Nameethyl 2-[5-chloro-4-(4,4-difluoro-2-methylcyclohexen-1-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID118875656
Molecular FormulaC20H27ClF2O3S
Molecular Weight420.95 g/mol
Exact Mass420.13
IUPAC Nameethyl 2-[5-chloro-4-(4,4-difluoro-2-methylcyclohexen-1-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCCOC(=O)C(OC(C)(C)C)c1c(C)sc(Cl)c1C1=C(C)CC(F)(F)CC1
InChIInChI=1S/C20H27ClF2O3S/c1-7-25-18(24)16(26-19(4,5)6)14-12(3)27-17(21)15(14)13-8-9-20(22,23)10-11(13)2/h16H,7-10H2,1-6H3
InChIKeyUMFBFQFMHLNYNY-UHFFFAOYSA-N
XLogP6.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.95
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-chloro-4-(4,4-difluoro-2-methylcyclohexen-1-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of ethyl 2-[5-chloro-4-(4,4-difluoro-2-methylcyclohexen-1-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 118875656) is ethyl 2-[5-chloro-4-(4,4-difluoro-2-methylcyclohexen-1-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for ethyl 2-[5-chloro-4-(4,4-difluoro-2-methylcyclohexen-1-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for ethyl 2-[5-chloro-4-(4,4-difluoro-2-methylcyclohexen-1-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is CCOC(=O)C(OC(C)(C)C)c1c(C)sc(Cl)c1C1=C(C)CC(F)(F)CC1.
What is the InChIKey of ethyl 2-[5-chloro-4-(4,4-difluoro-2-methylcyclohexen-1-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is UMFBFQFMHLNYNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClF2O3S/c1-7-25-18(24)16(26-19(4,5)6)14-12(3)27-17(21)15(14)13-8-9-20(22,23)10-11(13)2/h16H,7-10H2,1-6H3.
What are the key properties of ethyl 2-[5-chloro-4-(4,4-difluoro-2-methylcyclohexen-1-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
ethyl 2-[5-chloro-4-(4,4-difluoro-2-methylcyclohexen-1-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 420.95 g/mol, XLogP of 6.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-chloro-4-(4,4-difluoro-2-methylcyclohexen-1-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 118875656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).