ethyl 4-[(4-chloro-2-methoxyphenoxy)methyl]-4-hydroxycyclohexane-1-carboxylate

C17H23ClO5 — CID 167919736

IUPACethyl 4-[(4-chloro-2-methoxyphenoxy)methyl]-4-hydroxycyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(O)(COc2ccc(Cl)cc2OC)CC1
InChIInChI=1S/C17H23ClO5/c1-3-22-16(19)12-6-8-17(20,9-7-12)11-23-14-5-4-13(18)10-15(14)21-2/h4-5,10,12,20H,3,6-9,11H2,1-2H3
InChIKeyXSZBJOPMKKHCJA-UHFFFAOYSA-N
MW342.82 g/mol
LogP3.21
Rot. Bonds6

About ethyl 4-[(4-chloro-2-methoxyphenoxy)methyl]-4-hydroxycyclohexane-1-carboxylate

ethyl 4-[(4-chloro-2-methoxyphenoxy)methyl]-4-hydroxycyclohexane-1-carboxylate (PubChem CID 167919736) has the molecular formula C17H23ClO5 and a molecular weight of 342.82 g/mol. Its IUPAC name is ethyl 4-[(4-chloro-2-methoxyphenoxy)methyl]-4-hydroxycyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-chloro-2-methoxyphenoxy)methyl]-4-hydroxycyclohexane-1-carboxylate
PubChem CID167919736
Molecular FormulaC17H23ClO5
Molecular Weight342.82 g/mol
Exact Mass342.12
IUPAC Nameethyl 4-[(4-chloro-2-methoxyphenoxy)methyl]-4-hydroxycyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(O)(COc2ccc(Cl)cc2OC)CC1
InChIInChI=1S/C17H23ClO5/c1-3-22-16(19)12-6-8-17(20,9-7-12)11-23-14-5-4-13(18)10-15(14)21-2/h4-5,10,12,20H,3,6-9,11H2,1-2H3
InChIKeyXSZBJOPMKKHCJA-UHFFFAOYSA-N
XLogP3.21
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.82
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[(4-ethoxyphenoxy)methyl]-4-hydroxycyclohexane-1-carboxylate
CID 167976497
ethyl 1-[2-[(5-chloro-2-methoxyphenyl)methylamino]-2-oxoethyl]piperidine-4-carboxylate
CID 87012554
4-[(2-bromo-4-chlorophenoxy)methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106497181
ethyl 4-(3-formyl-4-methoxyphenyl)-4-hydroxycyclohexane-1-carboxylate
CID 156762729
ethyl 1-(5-chloro-2-methoxyphenyl)aziridine-2-carboxylate
CID 117009999
ethyl 4-hydroxy-4-[(2-oxochromen-7-yl)oxymethyl]cyclohexane-1-carboxylate
CID 122148536
ethyl 1-[2-(4-chloro-2-methylphenoxy)ethyl]piperidine-4-carboxylate
CID 6458009
ethyl 4-hydroxy-4-[(3-methylphenyl)sulfanylmethyl]cyclohexane-1-carboxylate
CID 106498084
1-[(5-chloro-2-methylphenoxy)methyl]cyclobutan-1-ol
CID 167839312
methyl 4-hydroxy-4-[[(2-methoxy-5-methylbenzoyl)amino]methyl]cyclohexane-1-carboxylate
CID 112535145
ethyl 4-cyano-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]cyclohexane-1-carboxylate
CID 21027780
ethyl 4-hydroxy-4-[(4-methylphenyl)sulfanylmethyl]cyclohexane-1-carboxylate
CID 106497951

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-chloro-2-methoxyphenoxy)methyl]-4-hydroxycyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[(4-chloro-2-methoxyphenoxy)methyl]-4-hydroxycyclohexane-1-carboxylate (CID 167919736) is ethyl 4-[(4-chloro-2-methoxyphenoxy)methyl]-4-hydroxycyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[(4-chloro-2-methoxyphenoxy)methyl]-4-hydroxycyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[(4-chloro-2-methoxyphenoxy)methyl]-4-hydroxycyclohexane-1-carboxylate is CCOC(=O)C1CCC(O)(COc2ccc(Cl)cc2OC)CC1.
What is the InChIKey of ethyl 4-[(4-chloro-2-methoxyphenoxy)methyl]-4-hydroxycyclohexane-1-carboxylate?
The InChIKey is XSZBJOPMKKHCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClO5/c1-3-22-16(19)12-6-8-17(20,9-7-12)11-23-14-5-4-13(18)10-15(14)21-2/h4-5,10,12,20H,3,6-9,11H2,1-2H3.
What are the key properties of ethyl 4-[(4-chloro-2-methoxyphenoxy)methyl]-4-hydroxycyclohexane-1-carboxylate?
ethyl 4-[(4-chloro-2-methoxyphenoxy)methyl]-4-hydroxycyclohexane-1-carboxylate has a molecular weight of 342.82 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-chloro-2-methoxyphenoxy)methyl]-4-hydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 167919736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).