(1-ethylcyclohexyl) 8-[4-(1-ethoxyethoxy)phenyl]-2-ethyl-6-(4-hydroxyphenyl)-2-methyl-4-phenylnonanoate

C42H58O5 — CID 174121192

IUPAC(1-ethylcyclohexyl) 8-[4-(1-ethoxyethoxy)phenyl]-2-ethyl-6-(4-hydroxyphenyl)-2-methyl-4-phenylnonanoate
SMILESCCOC(C)Oc1ccc(C(C)CC(CC(CC(C)(CC)C(=O)OC2(CC)CCCCC2)c2ccccc2)c2ccc(O)cc2)cc1
InChIInChI=1S/C42H58O5/c1-7-41(6,40(44)47-42(8-2)26-14-11-15-27-42)30-37(34-16-12-10-13-17-34)29-36(35-18-22-38(43)23-19-35)28-31(4)33-20-24-39(25-21-33)46-32(5)45-9-3/h10,12-13,16-25,31-32,36-37,43H,7-9,11,14-15,26-30H2,1-6H3
InChIKeyXHJDLCVZMVGGMO-UHFFFAOYSA-N
MW642.92 g/mol
LogP11.07
Rot. Bonds17

About (1-ethylcyclohexyl) 8-[4-(1-ethoxyethoxy)phenyl]-2-ethyl-6-(4-hydroxyphenyl)-2-methyl-4-phenylnonanoate

(1-ethylcyclohexyl) 8-[4-(1-ethoxyethoxy)phenyl]-2-ethyl-6-(4-hydroxyphenyl)-2-methyl-4-phenylnonanoate (PubChem CID 174121192) has the molecular formula C42H58O5 and a molecular weight of 642.92 g/mol. Its IUPAC name is (1-ethylcyclohexyl) 8-[4-(1-ethoxyethoxy)phenyl]-2-ethyl-6-(4-hydroxyphenyl)-2-methyl-4-phenylnonanoate.

Molecular Properties

Compound Name(1-ethylcyclohexyl) 8-[4-(1-ethoxyethoxy)phenyl]-2-ethyl-6-(4-hydroxyphenyl)-2-methyl-4-phenylnonanoate
PubChem CID174121192
Molecular FormulaC42H58O5
Molecular Weight642.92 g/mol
Exact Mass642.43
IUPAC Name(1-ethylcyclohexyl) 8-[4-(1-ethoxyethoxy)phenyl]-2-ethyl-6-(4-hydroxyphenyl)-2-methyl-4-phenylnonanoate
SMILESCCOC(C)Oc1ccc(C(C)CC(CC(CC(C)(CC)C(=O)OC2(CC)CCCCC2)c2ccccc2)c2ccc(O)cc2)cc1
InChIInChI=1S/C42H58O5/c1-7-41(6,40(44)47-42(8-2)26-14-11-15-27-42)30-37(34-16-12-10-13-17-34)29-36(35-18-22-38(43)23-19-35)28-31(4)33-20-24-39(25-21-33)46-32(5)45-9-3/h10,12-13,16-25,31-32,36-37,43H,7-9,11,14-15,26-30H2,1-6H3
InChIKeyXHJDLCVZMVGGMO-UHFFFAOYSA-N
XLogP11.07
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.92
LogP ≤ 511.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (1-ethylcyclohexyl) 8-[4-(1-ethoxyethoxy)phenyl]-2-ethyl-6-(4-hydroxyphenyl)-2-methyl-4-phenylnonanoate with MolForge

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Related Compounds

gamma-CO
CID 139596478
3-[4-(2-Ethylbutoxy)phenyl]-3-phenylpropanoic acid
CID 16738034
3-[4-(2-Methylbutoxy)phenyl]-3-phenylpropanoic acid
CID 16747701
3-[4-(3-Methoxypropoxy)phenyl]-3-phenylpropanoic acid
CID 16735096
3-{4-[(3-Methylbut-3-en-1-yl)oxy]phenyl}-3-phenylpropanoic acid
CID 16735109
3-[4-(3-Methylbutoxy)phenyl]-3-phenylpropanoic acid
CID 16735364
3-[4-(Heptyloxy)phenyl]-3-phenylpropanoic acid
CID 16737678
3-{4-[(2E)-but-2-en-1-yloxy]phenyl}-3-phenylpropanoic acid
CID 16738033
3-(4-Butoxyphenyl)-3-phenylpropanoic acid
CID 16738035
3-[4-(Pentyloxy)phenyl]-3-phenylpropanoic acid
CID 16738036
3-Phenyl-3-(4-propoxyphenyl)propanoic acid
CID 16738220
3-[4-(Hexyloxy)phenyl]-3-phenylpropanoic acid
CID 16738221

Frequently Asked Questions

What is the IUPAC name of (1-ethylcyclohexyl) 8-[4-(1-ethoxyethoxy)phenyl]-2-ethyl-6-(4-hydroxyphenyl)-2-methyl-4-phenylnonanoate?
The IUPAC name of (1-ethylcyclohexyl) 8-[4-(1-ethoxyethoxy)phenyl]-2-ethyl-6-(4-hydroxyphenyl)-2-methyl-4-phenylnonanoate (CID 174121192) is (1-ethylcyclohexyl) 8-[4-(1-ethoxyethoxy)phenyl]-2-ethyl-6-(4-hydroxyphenyl)-2-methyl-4-phenylnonanoate.
What is the SMILES notation for (1-ethylcyclohexyl) 8-[4-(1-ethoxyethoxy)phenyl]-2-ethyl-6-(4-hydroxyphenyl)-2-methyl-4-phenylnonanoate?
The canonical SMILES for (1-ethylcyclohexyl) 8-[4-(1-ethoxyethoxy)phenyl]-2-ethyl-6-(4-hydroxyphenyl)-2-methyl-4-phenylnonanoate is CCOC(C)Oc1ccc(C(C)CC(CC(CC(C)(CC)C(=O)OC2(CC)CCCCC2)c2ccccc2)c2ccc(O)cc2)cc1.
What is the InChIKey of (1-ethylcyclohexyl) 8-[4-(1-ethoxyethoxy)phenyl]-2-ethyl-6-(4-hydroxyphenyl)-2-methyl-4-phenylnonanoate?
The InChIKey is XHJDLCVZMVGGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H58O5/c1-7-41(6,40(44)47-42(8-2)26-14-11-15-27-42)30-37(34-16-12-10-13-17-34)29-36(35-18-22-38(43)23-19-35)28-31(4)33-20-24-39(25-21-33)46-32(5)45-9-3/h10,12-13,16-25,31-32,36-37,43H,7-9,11,14-15,26-30H2,1-6H3.
What are the key properties of (1-ethylcyclohexyl) 8-[4-(1-ethoxyethoxy)phenyl]-2-ethyl-6-(4-hydroxyphenyl)-2-methyl-4-phenylnonanoate?
(1-ethylcyclohexyl) 8-[4-(1-ethoxyethoxy)phenyl]-2-ethyl-6-(4-hydroxyphenyl)-2-methyl-4-phenylnonanoate has a molecular weight of 642.92 g/mol, XLogP of 11.07, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylcyclohexyl) 8-[4-(1-ethoxyethoxy)phenyl]-2-ethyl-6-(4-hydroxyphenyl)-2-methyl-4-phenylnonanoate is sourced from PubChem (CID 174121192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).