ethyl 1-[2-(2,6-dichlorophenyl)acetyl]oxy-3-methoxycyclohexane-1-carboxylate

C18H22Cl2O5 — CID 19700045

IUPACethyl 1-[2-(2,6-dichlorophenyl)acetyl]oxy-3-methoxycyclohexane-1-carboxylate
SMILESCCOC(=O)C1(OC(=O)Cc2c(Cl)cccc2Cl)CCCC(OC)C1
InChIInChI=1S/C18H22Cl2O5/c1-3-24-17(22)18(9-5-6-12(11-18)23-2)25-16(21)10-13-14(19)7-4-8-15(13)20/h4,7-8,12H,3,5-6,9-11H2,1-2H3
InChIKeyLIRWHQPDVMDNFH-UHFFFAOYSA-N
MW389.28 g/mol
LogP3.97
Rot. Bonds6

About ethyl 1-[2-(2,6-dichlorophenyl)acetyl]oxy-3-methoxycyclohexane-1-carboxylate

ethyl 1-[2-(2,6-dichlorophenyl)acetyl]oxy-3-methoxycyclohexane-1-carboxylate (PubChem CID 19700045) has the molecular formula C18H22Cl2O5 and a molecular weight of 389.28 g/mol. Its IUPAC name is ethyl 1-[2-(2,6-dichlorophenyl)acetyl]oxy-3-methoxycyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(2,6-dichlorophenyl)acetyl]oxy-3-methoxycyclohexane-1-carboxylate
PubChem CID19700045
Molecular FormulaC18H22Cl2O5
Molecular Weight389.28 g/mol
Exact Mass388.08
IUPAC Nameethyl 1-[2-(2,6-dichlorophenyl)acetyl]oxy-3-methoxycyclohexane-1-carboxylate
SMILESCCOC(=O)C1(OC(=O)Cc2c(Cl)cccc2Cl)CCCC(OC)C1
InChIInChI=1S/C18H22Cl2O5/c1-3-24-17(22)18(9-5-6-12(11-18)23-2)25-16(21)10-13-14(19)7-4-8-15(13)20/h4,7-8,12H,3,5-6,9-11H2,1-2H3
InChIKeyLIRWHQPDVMDNFH-UHFFFAOYSA-N
XLogP3.97
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.28
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(2,6-dichlorophenyl)acetyl]oxy-3-methoxycyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-[2-(2,6-dichlorophenyl)acetyl]oxy-3-methoxycyclohexane-1-carboxylate (CID 19700045) is ethyl 1-[2-(2,6-dichlorophenyl)acetyl]oxy-3-methoxycyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-[2-(2,6-dichlorophenyl)acetyl]oxy-3-methoxycyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-[2-(2,6-dichlorophenyl)acetyl]oxy-3-methoxycyclohexane-1-carboxylate is CCOC(=O)C1(OC(=O)Cc2c(Cl)cccc2Cl)CCCC(OC)C1.
What is the InChIKey of ethyl 1-[2-(2,6-dichlorophenyl)acetyl]oxy-3-methoxycyclohexane-1-carboxylate?
The InChIKey is LIRWHQPDVMDNFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22Cl2O5/c1-3-24-17(22)18(9-5-6-12(11-18)23-2)25-16(21)10-13-14(19)7-4-8-15(13)20/h4,7-8,12H,3,5-6,9-11H2,1-2H3.
What are the key properties of ethyl 1-[2-(2,6-dichlorophenyl)acetyl]oxy-3-methoxycyclohexane-1-carboxylate?
ethyl 1-[2-(2,6-dichlorophenyl)acetyl]oxy-3-methoxycyclohexane-1-carboxylate has a molecular weight of 389.28 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(2,6-dichlorophenyl)acetyl]oxy-3-methoxycyclohexane-1-carboxylate is sourced from PubChem (CID 19700045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).