3-[4-[4-(4-propylcyclohexyl)phenyl]benzoyl]oxybutan-2-yl 4-[4-(4-propylcyclohexyl)phenyl]benzoate

C48H58O4 — CID 18606933

IUPAC3-[4-[4-(4-propylcyclohexyl)phenyl]benzoyl]oxybutan-2-yl 4-[4-(4-propylcyclohexyl)phenyl]benzoate
SMILESCCCC1CCC(c2ccc(-c3ccc(C(=O)OC(C)C(C)OC(=O)c4ccc(-c5ccc(C6CCC(CCC)CC6)cc5)cc4)cc3)cc2)CC1
InChIInChI=1S/C48H58O4/c1-5-7-35-9-13-37(14-10-35)39-17-21-41(22-18-39)43-25-29-45(30-26-43)47(49)51-33(3)34(4)52-48(50)46-31-27-44(28-32-46)42-23-19-40(20-24-42)38-15-11-36(8-6-2)12-16-38/h17-38H,5-16H2,1-4H3
InChIKeyOONPSOFKMICUFS-UHFFFAOYSA-N
MW698.99 g/mol
LogP12.96
Rot. Bonds13

About 3-[4-[4-(4-propylcyclohexyl)phenyl]benzoyl]oxybutan-2-yl 4-[4-(4-propylcyclohexyl)phenyl]benzoate

3-[4-[4-(4-propylcyclohexyl)phenyl]benzoyl]oxybutan-2-yl 4-[4-(4-propylcyclohexyl)phenyl]benzoate (PubChem CID 18606933) has the molecular formula C48H58O4 and a molecular weight of 698.99 g/mol. Its IUPAC name is 3-[4-[4-(4-propylcyclohexyl)phenyl]benzoyl]oxybutan-2-yl 4-[4-(4-propylcyclohexyl)phenyl]benzoate.

Molecular Properties

Compound Name3-[4-[4-(4-propylcyclohexyl)phenyl]benzoyl]oxybutan-2-yl 4-[4-(4-propylcyclohexyl)phenyl]benzoate
PubChem CID18606933
Molecular FormulaC48H58O4
Molecular Weight698.99 g/mol
Exact Mass698.43
IUPAC Name3-[4-[4-(4-propylcyclohexyl)phenyl]benzoyl]oxybutan-2-yl 4-[4-(4-propylcyclohexyl)phenyl]benzoate
SMILESCCCC1CCC(c2ccc(-c3ccc(C(=O)OC(C)C(C)OC(=O)c4ccc(-c5ccc(C6CCC(CCC)CC6)cc5)cc4)cc3)cc2)CC1
InChIInChI=1S/C48H58O4/c1-5-7-35-9-13-37(14-10-35)39-17-21-41(22-18-39)43-25-29-45(30-26-43)47(49)51-33(3)34(4)52-48(50)46-31-27-44(28-32-46)42-23-19-40(20-24-42)38-15-11-36(8-6-2)12-16-38/h17-38H,5-16H2,1-4H3
InChIKeyOONPSOFKMICUFS-UHFFFAOYSA-N
XLogP12.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.99
LogP ≤ 512.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[4-[4-(4-propylcyclohexyl)phenyl]benzoyl]oxybutan-2-yl 4-[4-(4-propylcyclohexyl)phenyl]benzoate with MolForge

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Related Compounds

2-bromo-2-methyl-1-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]propan-1-one
CID 22929005
[4-(4-propylcyclohexyl)phenyl] 4-methylbenzoate
CID 3093775
1,2-difluoroethyl 4-(4-butylcyclohexyl)benzoate
CID 67808515
octan-2-yl 4-[4-(4-hydroxycyclohexyl)phenyl]benzoate
CID 18960161
(4-propylcyclohexyl) 4-(4-butylcyclohexyl)benzoate
CID 3085888
[4-(4-propylcyclohexyl)phenyl] 4-(difluoromethoxy)benzoate
CID 14765981
1,2-difluoroethyl 4-(4-heptylcyclohexyl)benzoate
CID 67807602
1,2-difluoroethyl 4-(4-nonylcyclohexyl)benzoate
CID 67806925
1,2-difluoroethyl 4-(4-decylcyclohexyl)benzoate
CID 67807558
(4-prop-2-enoylphenyl) 4-(4-propylcyclohexyl)benzoate
CID 59695720
3-oxohex-4-yn-2-yl 4-(4-octylcyclohexyl)benzoate
CID 67825599
(4-propylcyclohexyl) 4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzoate
CID 58698956

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(4-propylcyclohexyl)phenyl]benzoyl]oxybutan-2-yl 4-[4-(4-propylcyclohexyl)phenyl]benzoate?
The IUPAC name of 3-[4-[4-(4-propylcyclohexyl)phenyl]benzoyl]oxybutan-2-yl 4-[4-(4-propylcyclohexyl)phenyl]benzoate (CID 18606933) is 3-[4-[4-(4-propylcyclohexyl)phenyl]benzoyl]oxybutan-2-yl 4-[4-(4-propylcyclohexyl)phenyl]benzoate.
What is the SMILES notation for 3-[4-[4-(4-propylcyclohexyl)phenyl]benzoyl]oxybutan-2-yl 4-[4-(4-propylcyclohexyl)phenyl]benzoate?
The canonical SMILES for 3-[4-[4-(4-propylcyclohexyl)phenyl]benzoyl]oxybutan-2-yl 4-[4-(4-propylcyclohexyl)phenyl]benzoate is CCCC1CCC(c2ccc(-c3ccc(C(=O)OC(C)C(C)OC(=O)c4ccc(-c5ccc(C6CCC(CCC)CC6)cc5)cc4)cc3)cc2)CC1.
What is the InChIKey of 3-[4-[4-(4-propylcyclohexyl)phenyl]benzoyl]oxybutan-2-yl 4-[4-(4-propylcyclohexyl)phenyl]benzoate?
The InChIKey is OONPSOFKMICUFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H58O4/c1-5-7-35-9-13-37(14-10-35)39-17-21-41(22-18-39)43-25-29-45(30-26-43)47(49)51-33(3)34(4)52-48(50)46-31-27-44(28-32-46)42-23-19-40(20-24-42)38-15-11-36(8-6-2)12-16-38/h17-38H,5-16H2,1-4H3.
What are the key properties of 3-[4-[4-(4-propylcyclohexyl)phenyl]benzoyl]oxybutan-2-yl 4-[4-(4-propylcyclohexyl)phenyl]benzoate?
3-[4-[4-(4-propylcyclohexyl)phenyl]benzoyl]oxybutan-2-yl 4-[4-(4-propylcyclohexyl)phenyl]benzoate has a molecular weight of 698.99 g/mol, XLogP of 12.96, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(4-propylcyclohexyl)phenyl]benzoyl]oxybutan-2-yl 4-[4-(4-propylcyclohexyl)phenyl]benzoate is sourced from PubChem (CID 18606933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).