2-[4-[3-(4-propylcyclohexyl)propoxy]benzoyl]oxypropyl 4-[3-(4-propylcyclohexyl)propoxy]benzoate

C41H60O6 — CID 19938923

IUPAC2-[4-[3-(4-propylcyclohexyl)propoxy]benzoyl]oxypropyl 4-[3-(4-propylcyclohexyl)propoxy]benzoate
SMILESCCCC1CCC(CCCOc2ccc(C(=O)OCC(C)OC(=O)c3ccc(OCCCC4CCC(CCC)CC4)cc3)cc2)CC1
InChIInChI=1S/C41H60O6/c1-4-8-32-12-16-34(17-13-32)10-6-28-44-38-24-20-36(21-25-38)40(42)46-30-31(3)47-41(43)37-22-26-39(27-23-37)45-29-7-11-35-18-14-33(9-5-2)15-19-35/h20-27,31-35H,4-19,28-30H2,1-3H3
InChIKeyKWLJKAUTCZXHFL-UHFFFAOYSA-N
MW648.93 g/mol
LogP10.62
Rot. Bonds19

About 2-[4-[3-(4-propylcyclohexyl)propoxy]benzoyl]oxypropyl 4-[3-(4-propylcyclohexyl)propoxy]benzoate

2-[4-[3-(4-propylcyclohexyl)propoxy]benzoyl]oxypropyl 4-[3-(4-propylcyclohexyl)propoxy]benzoate (PubChem CID 19938923) has the molecular formula C41H60O6 and a molecular weight of 648.93 g/mol. Its IUPAC name is 2-[4-[3-(4-propylcyclohexyl)propoxy]benzoyl]oxypropyl 4-[3-(4-propylcyclohexyl)propoxy]benzoate.

Molecular Properties

Compound Name2-[4-[3-(4-propylcyclohexyl)propoxy]benzoyl]oxypropyl 4-[3-(4-propylcyclohexyl)propoxy]benzoate
PubChem CID19938923
Molecular FormulaC41H60O6
Molecular Weight648.93 g/mol
Exact Mass648.44
IUPAC Name2-[4-[3-(4-propylcyclohexyl)propoxy]benzoyl]oxypropyl 4-[3-(4-propylcyclohexyl)propoxy]benzoate
SMILESCCCC1CCC(CCCOc2ccc(C(=O)OCC(C)OC(=O)c3ccc(OCCCC4CCC(CCC)CC4)cc3)cc2)CC1
InChIInChI=1S/C41H60O6/c1-4-8-32-12-16-34(17-13-32)10-6-28-44-38-24-20-36(21-25-38)40(42)46-30-31(3)47-41(43)37-22-26-39(27-23-37)45-29-7-11-35-18-14-33(9-5-2)15-19-35/h20-27,31-35H,4-19,28-30H2,1-3H3
InChIKeyKWLJKAUTCZXHFL-UHFFFAOYSA-N
XLogP10.62
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.93
LogP ≤ 510.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[4-[3-(4-propylcyclohexyl)propoxy]benzoyl]oxypropyl 4-[3-(4-propylcyclohexyl)propoxy]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-2-[4-[3-(2-heptylcyclohexyl)propoxy]benzoyl]oxypropyl] 4-[3-(2-heptylcyclohexyl)propoxy]benzoate
CID 67826028
bis[2-(4-hexoxybenzoyl)oxypropyl] benzene-1,4-dicarboxylate
CID 101497690
[(2R)-2-[4-[3-(4-heptylcyclohexyl)propoxy]benzoyl]oxy-2-phenylethyl] 4-[3-(4-heptylcyclohexyl)propoxy]benzoate
CID 54032059
heptyl 4-[3-(4-pentylcyclohexyl)propoxy]benzoate
CID 54434645
[(2R,3R)-3-[4-[3-(2-propylcyclohexyl)propoxy]benzoyl]oxybutan-2-yl] 4-[3-(2-propylcyclohexyl)propoxy]benzoate
CID 67784931
1-butoxy-4-[3-(4-propylcyclohexyl)propoxy]benzene
CID 19739002
2-[4-(2-methylbutoxy)benzoyl]oxypropyl 4-(2-methylbutoxy)benzoate
CID 19742449
methyl 4-[3-(4-heptylcyclohexyl)propoxy]benzoate
CID 54374946
2-[4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)phenyl]benzoyl]oxypropyl 4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)phenyl]benzoate
CID 58453554
[4-[3-(4-propylcyclohexyl)propoxy]phenyl] 4-pent-4-enoxybenzoate
CID 54142855
2-(4-methoxybenzoyl)oxypropyl 4-methoxybenzoate
CID 90778073
butan-2-yl 4-pentoxybenzoate
CID 82186273

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(4-propylcyclohexyl)propoxy]benzoyl]oxypropyl 4-[3-(4-propylcyclohexyl)propoxy]benzoate?
The IUPAC name of 2-[4-[3-(4-propylcyclohexyl)propoxy]benzoyl]oxypropyl 4-[3-(4-propylcyclohexyl)propoxy]benzoate (CID 19938923) is 2-[4-[3-(4-propylcyclohexyl)propoxy]benzoyl]oxypropyl 4-[3-(4-propylcyclohexyl)propoxy]benzoate.
What is the SMILES notation for 2-[4-[3-(4-propylcyclohexyl)propoxy]benzoyl]oxypropyl 4-[3-(4-propylcyclohexyl)propoxy]benzoate?
The canonical SMILES for 2-[4-[3-(4-propylcyclohexyl)propoxy]benzoyl]oxypropyl 4-[3-(4-propylcyclohexyl)propoxy]benzoate is CCCC1CCC(CCCOc2ccc(C(=O)OCC(C)OC(=O)c3ccc(OCCCC4CCC(CCC)CC4)cc3)cc2)CC1.
What is the InChIKey of 2-[4-[3-(4-propylcyclohexyl)propoxy]benzoyl]oxypropyl 4-[3-(4-propylcyclohexyl)propoxy]benzoate?
The InChIKey is KWLJKAUTCZXHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H60O6/c1-4-8-32-12-16-34(17-13-32)10-6-28-44-38-24-20-36(21-25-38)40(42)46-30-31(3)47-41(43)37-22-26-39(27-23-37)45-29-7-11-35-18-14-33(9-5-2)15-19-35/h20-27,31-35H,4-19,28-30H2,1-3H3.
What are the key properties of 2-[4-[3-(4-propylcyclohexyl)propoxy]benzoyl]oxypropyl 4-[3-(4-propylcyclohexyl)propoxy]benzoate?
2-[4-[3-(4-propylcyclohexyl)propoxy]benzoyl]oxypropyl 4-[3-(4-propylcyclohexyl)propoxy]benzoate has a molecular weight of 648.93 g/mol, XLogP of 10.62, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(4-propylcyclohexyl)propoxy]benzoyl]oxypropyl 4-[3-(4-propylcyclohexyl)propoxy]benzoate is sourced from PubChem (CID 19938923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).