ethyl 2-(cyclohexylmethoxy)-6-methyl-4-phenylmethoxybenzoate

C24H30O4 — CID 18008042

IUPACethyl 2-(cyclohexylmethoxy)-6-methyl-4-phenylmethoxybenzoate
SMILESCCOC(=O)c1c(C)cc(OCc2ccccc2)cc1OCC1CCCCC1
InChIInChI=1S/C24H30O4/c1-3-26-24(25)23-18(2)14-21(27-16-19-10-6-4-7-11-19)15-22(23)28-17-20-12-8-5-9-13-20/h4,6-7,10-11,14-15,20H,3,5,8-9,12-13,16-17H2,1-2H3
InChIKeyIONILKJMORGLHT-UHFFFAOYSA-N
MW382.50 g/mol
LogP5.71
Rot. Bonds8

About ethyl 2-(cyclohexylmethoxy)-6-methyl-4-phenylmethoxybenzoate

ethyl 2-(cyclohexylmethoxy)-6-methyl-4-phenylmethoxybenzoate (PubChem CID 18008042) has the molecular formula C24H30O4 and a molecular weight of 382.50 g/mol. Its IUPAC name is ethyl 2-(cyclohexylmethoxy)-6-methyl-4-phenylmethoxybenzoate.

Molecular Properties

Compound Nameethyl 2-(cyclohexylmethoxy)-6-methyl-4-phenylmethoxybenzoate
PubChem CID18008042
Molecular FormulaC24H30O4
Molecular Weight382.50 g/mol
Exact Mass382.21
IUPAC Nameethyl 2-(cyclohexylmethoxy)-6-methyl-4-phenylmethoxybenzoate
SMILESCCOC(=O)c1c(C)cc(OCc2ccccc2)cc1OCC1CCCCC1
InChIInChI=1S/C24H30O4/c1-3-26-24(25)23-18(2)14-21(27-16-19-10-6-4-7-11-19)15-22(23)28-17-20-12-8-5-9-13-20/h4,6-7,10-11,14-15,20H,3,5,8-9,12-13,16-17H2,1-2H3
InChIKeyIONILKJMORGLHT-UHFFFAOYSA-N
XLogP5.71
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.50
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(cyclohexylmethoxy)-6-methyl-4-phenylmethoxybenzoate?
The IUPAC name of ethyl 2-(cyclohexylmethoxy)-6-methyl-4-phenylmethoxybenzoate (CID 18008042) is ethyl 2-(cyclohexylmethoxy)-6-methyl-4-phenylmethoxybenzoate.
What is the SMILES notation for ethyl 2-(cyclohexylmethoxy)-6-methyl-4-phenylmethoxybenzoate?
The canonical SMILES for ethyl 2-(cyclohexylmethoxy)-6-methyl-4-phenylmethoxybenzoate is CCOC(=O)c1c(C)cc(OCc2ccccc2)cc1OCC1CCCCC1.
What is the InChIKey of ethyl 2-(cyclohexylmethoxy)-6-methyl-4-phenylmethoxybenzoate?
The InChIKey is IONILKJMORGLHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O4/c1-3-26-24(25)23-18(2)14-21(27-16-19-10-6-4-7-11-19)15-22(23)28-17-20-12-8-5-9-13-20/h4,6-7,10-11,14-15,20H,3,5,8-9,12-13,16-17H2,1-2H3.
What are the key properties of ethyl 2-(cyclohexylmethoxy)-6-methyl-4-phenylmethoxybenzoate?
ethyl 2-(cyclohexylmethoxy)-6-methyl-4-phenylmethoxybenzoate has a molecular weight of 382.50 g/mol, XLogP of 5.71, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(cyclohexylmethoxy)-6-methyl-4-phenylmethoxybenzoate is sourced from PubChem (CID 18008042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).