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

C21H30ClFO3S — CID 118875673

IUPACethyl 2-[5-chloro-4-[4-(fluoromethyl)-4-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=CCC(C)(CF)CC1
InChIInChI=1S/C21H30ClFO3S/c1-7-25-19(24)17(26-20(3,4)5)15-13(2)27-18(22)16(15)14-8-10-21(6,12-23)11-9-14/h8,17H,7,9-12H2,1-6H3
InChIKeyVZDXYMNGEHFKSQ-UHFFFAOYSA-N
MW416.99 g/mol
LogP6.67
Rot. Bonds6

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

ethyl 2-[5-chloro-4-[4-(fluoromethyl)-4-methylcyclohexen-1-yl]-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 118875673) has the molecular formula C21H30ClFO3S and a molecular weight of 416.99 g/mol. Its IUPAC name is ethyl 2-[5-chloro-4-[4-(fluoromethyl)-4-methylcyclohexen-1-yl]-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Nameethyl 2-[5-chloro-4-[4-(fluoromethyl)-4-methylcyclohexen-1-yl]-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID118875673
Molecular FormulaC21H30ClFO3S
Molecular Weight416.99 g/mol
Exact Mass416.16
IUPAC Nameethyl 2-[5-chloro-4-[4-(fluoromethyl)-4-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=CCC(C)(CF)CC1
InChIInChI=1S/C21H30ClFO3S/c1-7-25-19(24)17(26-20(3,4)5)15-13(2)27-18(22)16(15)14-8-10-21(6,12-23)11-9-14/h8,17H,7,9-12H2,1-6H3
InChIKeyVZDXYMNGEHFKSQ-UHFFFAOYSA-N
XLogP6.67
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.99
LogP ≤ 56.67
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-(fluoromethyl)-4-methylcyclohexen-1-yl]-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of ethyl 2-[5-chloro-4-[4-(fluoromethyl)-4-methylcyclohexen-1-yl]-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 118875673) is ethyl 2-[5-chloro-4-[4-(fluoromethyl)-4-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-(fluoromethyl)-4-methylcyclohexen-1-yl]-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for ethyl 2-[5-chloro-4-[4-(fluoromethyl)-4-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=CCC(C)(CF)CC1.
What is the InChIKey of ethyl 2-[5-chloro-4-[4-(fluoromethyl)-4-methylcyclohexen-1-yl]-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is VZDXYMNGEHFKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClFO3S/c1-7-25-19(24)17(26-20(3,4)5)15-13(2)27-18(22)16(15)14-8-10-21(6,12-23)11-9-14/h8,17H,7,9-12H2,1-6H3.
What are the key properties of ethyl 2-[5-chloro-4-[4-(fluoromethyl)-4-methylcyclohexen-1-yl]-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
ethyl 2-[5-chloro-4-[4-(fluoromethyl)-4-methylcyclohexen-1-yl]-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 416.99 g/mol, XLogP of 6.67, 6 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-(fluoromethyl)-4-methylcyclohexen-1-yl]-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 118875673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).