(3-fluoro-4-propylphenyl) 4-[(Z)-4-[4-(4-butylcyclohexyl)phenyl]but-2-enyl]benzoate

C36H43FO2 — CID 59870187

IUPAC(3-fluoro-4-propylphenyl) 4-[(Z)-4-[4-(4-butylcyclohexyl)phenyl]but-2-enyl]benzoate
SMILESCCCCC1CCC(c2ccc(C/C=C\Cc3ccc(C(=O)Oc4ccc(CCC)c(F)c4)cc3)cc2)CC1
InChIInChI=1S/C36H43FO2/c1-3-5-9-27-12-18-30(19-13-27)31-20-14-28(15-21-31)10-6-7-11-29-16-22-33(23-17-29)36(38)39-34-25-24-32(8-4-2)35(37)26-34/h6-7,14-17,20-27,30H,3-5,8-13,18-19H2,1-2H3/b7-6-
InChIKeyHKHUBPGDNNDDLT-SREVYHEPSA-N
MW526.74 g/mol
LogP9.80
Rot. Bonds12

About (3-fluoro-4-propylphenyl) 4-[(Z)-4-[4-(4-butylcyclohexyl)phenyl]but-2-enyl]benzoate

(3-fluoro-4-propylphenyl) 4-[(Z)-4-[4-(4-butylcyclohexyl)phenyl]but-2-enyl]benzoate (PubChem CID 59870187) has the molecular formula C36H43FO2 and a molecular weight of 526.74 g/mol. Its IUPAC name is (3-fluoro-4-propylphenyl) 4-[(Z)-4-[4-(4-butylcyclohexyl)phenyl]but-2-enyl]benzoate.

Molecular Properties

Compound Name(3-fluoro-4-propylphenyl) 4-[(Z)-4-[4-(4-butylcyclohexyl)phenyl]but-2-enyl]benzoate
PubChem CID59870187
Molecular FormulaC36H43FO2
Molecular Weight526.74 g/mol
Exact Mass526.32
IUPAC Name(3-fluoro-4-propylphenyl) 4-[(Z)-4-[4-(4-butylcyclohexyl)phenyl]but-2-enyl]benzoate
SMILESCCCCC1CCC(c2ccc(C/C=C\Cc3ccc(C(=O)Oc4ccc(CCC)c(F)c4)cc3)cc2)CC1
InChIInChI=1S/C36H43FO2/c1-3-5-9-27-12-18-30(19-13-27)31-20-14-28(15-21-31)10-6-7-11-29-16-22-33(23-17-29)36(38)39-34-25-24-32(8-4-2)35(37)26-34/h6-7,14-17,20-27,30H,3-5,8-13,18-19H2,1-2H3/b7-6-
InChIKeyHKHUBPGDNNDDLT-SREVYHEPSA-N
XLogP9.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.74
LogP ≤ 59.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3-fluoro-4-propylphenyl) 4-[4-[(2R)-2-phenylpropyl]cyclohexyl]benzoate
CID 58698191
[3-fluoro-4-(methylideneamino)phenyl] 4-(4-pentylcyclohexyl)benzoate
CID 22089413
[4-(4-octylcyclohexyl)phenyl] 4-butylbenzoate
CID 23334690
(4-propylphenyl) 4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]benzoate
CID 18596409
(4-methylphenyl) 4-(4-pentylcyclohexyl)benzoate
CID 23334784
(3,4,5-trifluorophenyl) 4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate
CID 22941168
[4-(4-ethylcyclohexyl)phenyl] 4-pentylbenzoate
CID 23334649
4-(4-butylcyclohexyl)-2-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]ethyl]benzene
CID 54522843
(4-prop-1-en-2-ylphenyl) 4-(4-pentylcyclohexyl)benzoate
CID 142331705
(4-heptylphenyl) 4-(4-ethylcyclohexyl)benzoate
CID 23334865
[4-(4-ethylcyclohexyl)phenyl] 4-heptylbenzoate
CID 23334828
(4-sulfanylphenyl) 4-(4-hexylcyclohexyl)benzoate
CID 173376277

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-propylphenyl) 4-[(Z)-4-[4-(4-butylcyclohexyl)phenyl]but-2-enyl]benzoate?
The IUPAC name of (3-fluoro-4-propylphenyl) 4-[(Z)-4-[4-(4-butylcyclohexyl)phenyl]but-2-enyl]benzoate (CID 59870187) is (3-fluoro-4-propylphenyl) 4-[(Z)-4-[4-(4-butylcyclohexyl)phenyl]but-2-enyl]benzoate.
What is the SMILES notation for (3-fluoro-4-propylphenyl) 4-[(Z)-4-[4-(4-butylcyclohexyl)phenyl]but-2-enyl]benzoate?
The canonical SMILES for (3-fluoro-4-propylphenyl) 4-[(Z)-4-[4-(4-butylcyclohexyl)phenyl]but-2-enyl]benzoate is CCCCC1CCC(c2ccc(C/C=C\Cc3ccc(C(=O)Oc4ccc(CCC)c(F)c4)cc3)cc2)CC1.
What is the InChIKey of (3-fluoro-4-propylphenyl) 4-[(Z)-4-[4-(4-butylcyclohexyl)phenyl]but-2-enyl]benzoate?
The InChIKey is HKHUBPGDNNDDLT-SREVYHEPSA-N. The full InChI is InChI=1S/C36H43FO2/c1-3-5-9-27-12-18-30(19-13-27)31-20-14-28(15-21-31)10-6-7-11-29-16-22-33(23-17-29)36(38)39-34-25-24-32(8-4-2)35(37)26-34/h6-7,14-17,20-27,30H,3-5,8-13,18-19H2,1-2H3/b7-6-.
What are the key properties of (3-fluoro-4-propylphenyl) 4-[(Z)-4-[4-(4-butylcyclohexyl)phenyl]but-2-enyl]benzoate?
(3-fluoro-4-propylphenyl) 4-[(Z)-4-[4-(4-butylcyclohexyl)phenyl]but-2-enyl]benzoate has a molecular weight of 526.74 g/mol, XLogP of 9.80, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-propylphenyl) 4-[(Z)-4-[4-(4-butylcyclohexyl)phenyl]but-2-enyl]benzoate is sourced from PubChem (CID 59870187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).