(4-propylphenyl) 4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]benzoate

C33H39FO2 — CID 18596409

IUPAC(4-propylphenyl) 4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]benzoate
SMILESCCCCCC1CCC(c2ccc(-c3ccc(C(=O)Oc4ccc(CCC)cc4)cc3)c(F)c2)CC1
InChIInChI=1S/C33H39FO2/c1-3-5-6-8-25-9-13-26(14-10-25)29-19-22-31(32(34)23-29)27-15-17-28(18-16-27)33(35)36-30-20-11-24(7-4-2)12-21-30/h11-12,15-23,25-26H,3-10,13-14H2,1-2H3
InChIKeyIKUSOIJGPOZUKT-UHFFFAOYSA-N
MW486.67 g/mol
LogP9.52
Rot. Bonds10

About (4-propylphenyl) 4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]benzoate

(4-propylphenyl) 4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]benzoate (PubChem CID 18596409) has the molecular formula C33H39FO2 and a molecular weight of 486.67 g/mol. Its IUPAC name is (4-propylphenyl) 4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]benzoate.

Molecular Properties

Compound Name(4-propylphenyl) 4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]benzoate
PubChem CID18596409
Molecular FormulaC33H39FO2
Molecular Weight486.67 g/mol
Exact Mass486.29
IUPAC Name(4-propylphenyl) 4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]benzoate
SMILESCCCCCC1CCC(c2ccc(-c3ccc(C(=O)Oc4ccc(CCC)cc4)cc3)c(F)c2)CC1
InChIInChI=1S/C33H39FO2/c1-3-5-6-8-25-9-13-26(14-10-25)29-19-22-31(32(34)23-29)27-15-17-28(18-16-27)33(35)36-30-20-11-24(7-4-2)12-21-30/h11-12,15-23,25-26H,3-10,13-14H2,1-2H3
InChIKeyIKUSOIJGPOZUKT-UHFFFAOYSA-N
XLogP9.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.67
LogP ≤ 59.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[2-(4-ethoxyphenyl)ethyl]phenyl]-2-fluoro-4-(4-pentylcyclohexyl)benzene
CID 67901195
[4-(4-octylcyclohexyl)phenyl] 4-butylbenzoate
CID 23334690
2-fluoro-4-(4-pentylcyclohexyl)-1-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 3093740
(4-methylphenyl) 4-(4-pentylcyclohexyl)benzoate
CID 23334784
[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl] octan-2-yl carbonate
CID 70520806
4-[4-(4-butylcyclohexyl)phenyl]-2-fluoro-1-(4-propylphenyl)benzene;1-(4-ethylphenyl)-2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzene;2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]-1-(4-propylphenyl)benzene;molecular hydrogen
CID 158616323
[4-(4-cyano-3-fluorophenyl)phenyl] 4-(4-pentylcyclohexyl)benzoate
CID 102413899
[4-[4-(4-butylcyclohexyl)-2-fluorophenyl]phenyl] (4-propylcyclohexyl) carbonate
CID 70520736
(4-sulfanylphenyl) 4-(4-hexylcyclohexyl)benzoate
CID 173376277
1-butyl-4-[2-[4-[4-(4-butylcyclohexyl)phenyl]phenyl]ethynyl]benzene;(4-butylphenyl) 4-[2-(4-butylphenyl)ethynyl]benzoate;1,2-difluoro-4-[2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethynyl]benzene;1,2-difluoro-4-[2-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]ethynyl]benzene;(4-ethylphenyl) 4-[2-(4-propylphenyl)ethynyl]benzoate;1-(4-hexylcyclohexyl)-4-[4-[2-(4-pentylphenyl)ethynyl]phenyl]benzene;1-methyl-4-[2-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]ethynyl]benzene;bis(1-pentyl-4-[2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethynyl]benzene);(4-pentylphenyl) 4-[2-(4-hexylphenyl)ethynyl]benzoate;(4-pentylphenyl) 4-[2-(4-pentylphenyl)ethynyl]benzoate;1-pentyl-4-[2-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]ethynyl]benzene;(4-propylphenyl) 4-[2-(4-pentylphenyl)ethynyl]benzoate;(4-propylphenyl) 4-[2-(4-propylphenyl)ethynyl]benzoate
CID 161382018
1-[4-[(E)-2-(4-ethylphenyl)ethenyl]phenyl]-2-fluoro-4-(4-pentylcyclohexyl)benzene
CID 19906956
[4-(4-ethylcyclohexyl)phenyl] 4-pentylbenzoate
CID 23334649

Frequently Asked Questions

What is the IUPAC name of (4-propylphenyl) 4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]benzoate?
The IUPAC name of (4-propylphenyl) 4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]benzoate (CID 18596409) is (4-propylphenyl) 4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]benzoate.
What is the SMILES notation for (4-propylphenyl) 4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]benzoate?
The canonical SMILES for (4-propylphenyl) 4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]benzoate is CCCCCC1CCC(c2ccc(-c3ccc(C(=O)Oc4ccc(CCC)cc4)cc3)c(F)c2)CC1.
What is the InChIKey of (4-propylphenyl) 4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]benzoate?
The InChIKey is IKUSOIJGPOZUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39FO2/c1-3-5-6-8-25-9-13-26(14-10-25)29-19-22-31(32(34)23-29)27-15-17-28(18-16-27)33(35)36-30-20-11-24(7-4-2)12-21-30/h11-12,15-23,25-26H,3-10,13-14H2,1-2H3.
What are the key properties of (4-propylphenyl) 4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]benzoate?
(4-propylphenyl) 4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]benzoate has a molecular weight of 486.67 g/mol, XLogP of 9.52, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propylphenyl) 4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]benzoate is sourced from PubChem (CID 18596409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).