(3-fluoro-4-propylphenyl) 4-[4-(2-phenylpropyl)cyclohexyl]cyclohexane-1-carboxylate

C31H41FO2 — CID 21052923

IUPAC(3-fluoro-4-propylphenyl) 4-[4-(2-phenylpropyl)cyclohexyl]cyclohexane-1-carboxylate
SMILESCCCc1ccc(OC(=O)C2CCC(C3CCC(CC(C)c4ccccc4)CC3)CC2)cc1F
InChIInChI=1S/C31H41FO2/c1-3-7-27-18-19-29(21-30(27)32)34-31(33)28-16-14-26(15-17-28)25-12-10-23(11-13-25)20-22(2)24-8-5-4-6-9-24/h4-6,8-9,18-19,21-23,25-26,28H,3,7,10-17,20H2,1-2H3
InChIKeySXCAKTYZBYGADG-UHFFFAOYSA-N
MW464.67 g/mol
LogP8.49
Rot. Bonds8

About (3-fluoro-4-propylphenyl) 4-[4-(2-phenylpropyl)cyclohexyl]cyclohexane-1-carboxylate

(3-fluoro-4-propylphenyl) 4-[4-(2-phenylpropyl)cyclohexyl]cyclohexane-1-carboxylate (PubChem CID 21052923) has the molecular formula C31H41FO2 and a molecular weight of 464.67 g/mol. Its IUPAC name is (3-fluoro-4-propylphenyl) 4-[4-(2-phenylpropyl)cyclohexyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(3-fluoro-4-propylphenyl) 4-[4-(2-phenylpropyl)cyclohexyl]cyclohexane-1-carboxylate
PubChem CID21052923
Molecular FormulaC31H41FO2
Molecular Weight464.67 g/mol
Exact Mass464.31
IUPAC Name(3-fluoro-4-propylphenyl) 4-[4-(2-phenylpropyl)cyclohexyl]cyclohexane-1-carboxylate
SMILESCCCc1ccc(OC(=O)C2CCC(C3CCC(CC(C)c4ccccc4)CC3)CC2)cc1F
InChIInChI=1S/C31H41FO2/c1-3-7-27-18-19-29(21-30(27)32)34-31(33)28-16-14-26(15-17-28)25-12-10-23(11-13-25)20-22(2)24-8-5-4-6-9-24/h4-6,8-9,18-19,21-23,25-26,28H,3,7,10-17,20H2,1-2H3
InChIKeySXCAKTYZBYGADG-UHFFFAOYSA-N
XLogP8.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.67
LogP ≤ 58.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3-fluoro-4-propylphenyl) 4-[4-(2-phenylpropyl)cyclohexyl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

(3-fluoro-4-propylphenyl) 4-[4-[(2R)-2-phenylpropyl]cyclohexyl]benzoate
CID 58698191
(3,5-difluoro-4-propylphenyl) 4-[4-[(2R)-2-phenylpropyl]phenyl]cyclohexane-1-carboxylate
CID 58698280
2-fluoro-4-[4-[4-[(2R)-2-phenylpropyl]cyclohexyl]phenyl]-1-propylbenzene
CID 58699243
(4-chloro-3,5-difluorophenyl) 4-[4-[(2S)-2-phenylpropyl]cyclohexyl]cyclohexane-1-carboxylate;(4-cyano-3,5-difluorophenyl) 4-[4-[(2S)-2-phenylpropyl]cyclohexyl]cyclohexane-1-carboxylate;[3,5-difluoro-4-[(E)-pent-3-enyl]phenyl] 4-[4-[(2S)-2-phenylpropyl]cyclohexyl]cyclohexane-1-carboxylate;(3,5-difluoro-4-propylphenyl) 4-[4-[(2S)-2-phenylpropyl]cyclohexyl]cyclohexane-1-carboxylate;(4-ethoxy-3,5-difluorophenyl) 4-[4-[(2S)-2-phenylpropyl]cyclohexyl]cyclohexane-1-carboxylate;(3,4,5-trifluorophenyl) 4-[4-[(2S)-2-phenylpropyl]cyclohexyl]cyclohexane-1-carboxylate
CID 159803945
[3-fluoro-4-[(E)-pent-3-enyl]phenyl] 4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate
CID 139866236
1,3-difluoro-5-[2-[4-[4-(2-phenylpropyl)cyclohexyl]cyclohexyl]ethyl]-2-propylbenzene
CID 21052521
(3,5-difluoro-4-propylphenyl) 2-fluoro-4-[4-[(2R)-2-phenylpropyl]cyclohexyl]benzoate
CID 58698101
(3-fluoro-4-methylphenyl) 4-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
CID 139868816
ethane;phenyl 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate
CID 90929650
(4-ethoxy-3,5-difluorophenyl) 4-[4-[(2R)-2-phenylpropyl]phenyl]cyclohexane-1-carboxylate
CID 58698364
1-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]propan-2-ylbenzene
CID 21052654
(3,4-difluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;molecular hydrogen
CID 161466235

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-propylphenyl) 4-[4-(2-phenylpropyl)cyclohexyl]cyclohexane-1-carboxylate?
The IUPAC name of (3-fluoro-4-propylphenyl) 4-[4-(2-phenylpropyl)cyclohexyl]cyclohexane-1-carboxylate (CID 21052923) is (3-fluoro-4-propylphenyl) 4-[4-(2-phenylpropyl)cyclohexyl]cyclohexane-1-carboxylate.
What is the SMILES notation for (3-fluoro-4-propylphenyl) 4-[4-(2-phenylpropyl)cyclohexyl]cyclohexane-1-carboxylate?
The canonical SMILES for (3-fluoro-4-propylphenyl) 4-[4-(2-phenylpropyl)cyclohexyl]cyclohexane-1-carboxylate is CCCc1ccc(OC(=O)C2CCC(C3CCC(CC(C)c4ccccc4)CC3)CC2)cc1F.
What is the InChIKey of (3-fluoro-4-propylphenyl) 4-[4-(2-phenylpropyl)cyclohexyl]cyclohexane-1-carboxylate?
The InChIKey is SXCAKTYZBYGADG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41FO2/c1-3-7-27-18-19-29(21-30(27)32)34-31(33)28-16-14-26(15-17-28)25-12-10-23(11-13-25)20-22(2)24-8-5-4-6-9-24/h4-6,8-9,18-19,21-23,25-26,28H,3,7,10-17,20H2,1-2H3.
What are the key properties of (3-fluoro-4-propylphenyl) 4-[4-(2-phenylpropyl)cyclohexyl]cyclohexane-1-carboxylate?
(3-fluoro-4-propylphenyl) 4-[4-(2-phenylpropyl)cyclohexyl]cyclohexane-1-carboxylate has a molecular weight of 464.67 g/mol, XLogP of 8.49, 8 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-[4-(2-phenylpropyl)cyclohexyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 21052923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).