[2-(4-cyclohexylphenyl)-2-oxoethyl] 2,3-dimethoxybenzoate

C23H26O5 — CID 7042563

IUPAC[2-(4-cyclohexylphenyl)-2-oxoethyl] 2,3-dimethoxybenzoate
SMILESCOc1cccc(C(=O)OCC(=O)c2ccc(C3CCCCC3)cc2)c1OC
InChIInChI=1S/C23H26O5/c1-26-21-10-6-9-19(22(21)27-2)23(25)28-15-20(24)18-13-11-17(12-14-18)16-7-4-3-5-8-16/h6,9-14,16H,3-5,7-8,15H2,1-2H3
InChIKeyYQWKFENWADVJMC-UHFFFAOYSA-N
MW382.46 g/mol
LogP4.79
Rot. Bonds7

About [2-(4-cyclohexylphenyl)-2-oxoethyl] 2,3-dimethoxybenzoate

[2-(4-cyclohexylphenyl)-2-oxoethyl] 2,3-dimethoxybenzoate (PubChem CID 7042563) has the molecular formula C23H26O5 and a molecular weight of 382.46 g/mol. Its IUPAC name is [2-(4-cyclohexylphenyl)-2-oxoethyl] 2,3-dimethoxybenzoate.

Molecular Properties

Compound Name[2-(4-cyclohexylphenyl)-2-oxoethyl] 2,3-dimethoxybenzoate
PubChem CID7042563
Molecular FormulaC23H26O5
Molecular Weight382.46 g/mol
Exact Mass382.18
IUPAC Name[2-(4-cyclohexylphenyl)-2-oxoethyl] 2,3-dimethoxybenzoate
SMILESCOc1cccc(C(=O)OCC(=O)c2ccc(C3CCCCC3)cc2)c1OC
InChIInChI=1S/C23H26O5/c1-26-21-10-6-9-19(22(21)27-2)23(25)28-15-20(24)18-13-11-17(12-14-18)16-7-4-3-5-8-16/h6,9-14,16H,3-5,7-8,15H2,1-2H3
InChIKeyYQWKFENWADVJMC-UHFFFAOYSA-N
XLogP4.79
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-cyclohexylphenyl)-2-oxoethyl] 2-hydroxy-3-methoxybenzoate
CID 18289518
[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2,3-dimethoxybenzoate
CID 2358791
[2-(cyclohexylamino)-2-oxoethyl] 2,3-dimethoxybenzoate
CID 2503827
[2-(4-cyclohexylphenyl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7228513
[3-(2,3-dimethoxybenzoyl)oxy-2-oxopropyl] 2,3-dimethoxybenzoate
CID 3910896
[2-(4-cyclohexylphenyl)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 4516242
[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-iodobenzoate
CID 4673675
[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-chlorobenzoate
CID 1327389
[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-acetamidobenzoate
CID 18206257
[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 9203426
[2-[(2R)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 9203413
[2-(4-cyclohexylphenyl)-2-oxoethyl] quinoxaline-6-carboxylate
CID 7676785

Frequently Asked Questions

What is the IUPAC name of [2-(4-cyclohexylphenyl)-2-oxoethyl] 2,3-dimethoxybenzoate?
The IUPAC name of [2-(4-cyclohexylphenyl)-2-oxoethyl] 2,3-dimethoxybenzoate (CID 7042563) is [2-(4-cyclohexylphenyl)-2-oxoethyl] 2,3-dimethoxybenzoate.
What is the SMILES notation for [2-(4-cyclohexylphenyl)-2-oxoethyl] 2,3-dimethoxybenzoate?
The canonical SMILES for [2-(4-cyclohexylphenyl)-2-oxoethyl] 2,3-dimethoxybenzoate is COc1cccc(C(=O)OCC(=O)c2ccc(C3CCCCC3)cc2)c1OC.
What is the InChIKey of [2-(4-cyclohexylphenyl)-2-oxoethyl] 2,3-dimethoxybenzoate?
The InChIKey is YQWKFENWADVJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O5/c1-26-21-10-6-9-19(22(21)27-2)23(25)28-15-20(24)18-13-11-17(12-14-18)16-7-4-3-5-8-16/h6,9-14,16H,3-5,7-8,15H2,1-2H3.
What are the key properties of [2-(4-cyclohexylphenyl)-2-oxoethyl] 2,3-dimethoxybenzoate?
[2-(4-cyclohexylphenyl)-2-oxoethyl] 2,3-dimethoxybenzoate has a molecular weight of 382.46 g/mol, XLogP of 4.79, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-cyclohexylphenyl)-2-oxoethyl] 2,3-dimethoxybenzoate is sourced from PubChem (CID 7042563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).