4-O-(4-heptylphenyl) 1-O-[2-oxo-2-[4-(4-propylcyclohexyl)phenyl]ethyl] benzene-1,4-dicarboxylate

C38H46O5 — CID 3104664

IUPAC4-O-(4-heptylphenyl) 1-O-[2-oxo-2-[4-(4-propylcyclohexyl)phenyl]ethyl] benzene-1,4-dicarboxylate
SMILESCCCCCCCc1ccc(OC(=O)c2ccc(C(=O)OCC(=O)c3ccc(C4CCC(CCC)CC4)cc3)cc2)cc1
InChIInChI=1S/C38H46O5/c1-3-5-6-7-8-10-29-13-25-35(26-14-29)43-38(41)34-23-21-33(22-24-34)37(40)42-27-36(39)32-19-17-31(18-20-32)30-15-11-28(9-4-2)12-16-30/h13-14,17-26,28,30H,3-12,15-16,27H2,1-2H3
InChIKeyUCUKCRLUEIEHMM-UHFFFAOYSA-N
MW582.78 g/mol
LogP9.53
Rot. Bonds15

About 4-O-(4-heptylphenyl) 1-O-[2-oxo-2-[4-(4-propylcyclohexyl)phenyl]ethyl] benzene-1,4-dicarboxylate

4-O-(4-heptylphenyl) 1-O-[2-oxo-2-[4-(4-propylcyclohexyl)phenyl]ethyl] benzene-1,4-dicarboxylate (PubChem CID 3104664) has the molecular formula C38H46O5 and a molecular weight of 582.78 g/mol. Its IUPAC name is 4-O-(4-heptylphenyl) 1-O-[2-oxo-2-[4-(4-propylcyclohexyl)phenyl]ethyl] benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-(4-heptylphenyl) 1-O-[2-oxo-2-[4-(4-propylcyclohexyl)phenyl]ethyl] benzene-1,4-dicarboxylate
PubChem CID3104664
Molecular FormulaC38H46O5
Molecular Weight582.78 g/mol
Exact Mass582.33
IUPAC Name4-O-(4-heptylphenyl) 1-O-[2-oxo-2-[4-(4-propylcyclohexyl)phenyl]ethyl] benzene-1,4-dicarboxylate
SMILESCCCCCCCc1ccc(OC(=O)c2ccc(C(=O)OCC(=O)c3ccc(C4CCC(CCC)CC4)cc3)cc2)cc1
InChIInChI=1S/C38H46O5/c1-3-5-6-7-8-10-29-13-25-35(26-14-29)43-38(41)34-23-21-33(22-24-34)37(40)42-27-36(39)32-19-17-31(18-20-32)30-15-11-28(9-4-2)12-16-30/h13-14,17-26,28,30H,3-12,15-16,27H2,1-2H3
InChIKeyUCUKCRLUEIEHMM-UHFFFAOYSA-N
XLogP9.53
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.78
LogP ≤ 59.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-O-(4-heptylphenyl) 1-O-[2-oxo-2-[4-(4-propylcyclohexyl)phenyl]ethyl] benzene-1,4-dicarboxylate with MolForge

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Related Compounds

[4-(4-octylcyclohexyl)phenyl] 4-butylbenzoate
CID 23334690
(4-heptylphenyl) 4-(4-ethylcyclohexyl)benzoate
CID 23334865
[4-(4-ethylcyclohexyl)phenyl] 4-heptylbenzoate
CID 23334828
[4-(4-ethylcyclohexyl)phenyl] 4-pentylbenzoate
CID 23334649
[4-[4-(2-methylbutyl)cyclohexyl]phenyl] 4-pentylbenzoate
CID 23334871
[2-[4-(4-bromophenyl)phenyl]-2-oxoethyl] 4-(4-pentylcyclohexyl)benzoate
CID 4209946
[4-(4-propylcyclohexyl)phenyl] 4-methylbenzoate
CID 3093775
(4-sulfanylphenyl) 4-(4-hexylcyclohexyl)benzoate
CID 173376277
1-nonyl-4-(4-propylcyclohexyl)benzene
CID 20683431
(4-methylphenyl) 4-(4-pentylcyclohexyl)benzoate
CID 23334784
(4-propoxyphenyl) 4-(4-octylcyclohexyl)benzoate
CID 23334653
1-pentyl-4-[4-(4-propylcyclohexyl)phenoxy]benzene
CID 20677014

Frequently Asked Questions

What is the IUPAC name of 4-O-(4-heptylphenyl) 1-O-[2-oxo-2-[4-(4-propylcyclohexyl)phenyl]ethyl] benzene-1,4-dicarboxylate?
The IUPAC name of 4-O-(4-heptylphenyl) 1-O-[2-oxo-2-[4-(4-propylcyclohexyl)phenyl]ethyl] benzene-1,4-dicarboxylate (CID 3104664) is 4-O-(4-heptylphenyl) 1-O-[2-oxo-2-[4-(4-propylcyclohexyl)phenyl]ethyl] benzene-1,4-dicarboxylate.
What is the SMILES notation for 4-O-(4-heptylphenyl) 1-O-[2-oxo-2-[4-(4-propylcyclohexyl)phenyl]ethyl] benzene-1,4-dicarboxylate?
The canonical SMILES for 4-O-(4-heptylphenyl) 1-O-[2-oxo-2-[4-(4-propylcyclohexyl)phenyl]ethyl] benzene-1,4-dicarboxylate is CCCCCCCc1ccc(OC(=O)c2ccc(C(=O)OCC(=O)c3ccc(C4CCC(CCC)CC4)cc3)cc2)cc1.
What is the InChIKey of 4-O-(4-heptylphenyl) 1-O-[2-oxo-2-[4-(4-propylcyclohexyl)phenyl]ethyl] benzene-1,4-dicarboxylate?
The InChIKey is UCUKCRLUEIEHMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46O5/c1-3-5-6-7-8-10-29-13-25-35(26-14-29)43-38(41)34-23-21-33(22-24-34)37(40)42-27-36(39)32-19-17-31(18-20-32)30-15-11-28(9-4-2)12-16-30/h13-14,17-26,28,30H,3-12,15-16,27H2,1-2H3.
What are the key properties of 4-O-(4-heptylphenyl) 1-O-[2-oxo-2-[4-(4-propylcyclohexyl)phenyl]ethyl] benzene-1,4-dicarboxylate?
4-O-(4-heptylphenyl) 1-O-[2-oxo-2-[4-(4-propylcyclohexyl)phenyl]ethyl] benzene-1,4-dicarboxylate has a molecular weight of 582.78 g/mol, XLogP of 9.53, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(4-heptylphenyl) 1-O-[2-oxo-2-[4-(4-propylcyclohexyl)phenyl]ethyl] benzene-1,4-dicarboxylate is sourced from PubChem (CID 3104664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).