(3-fluoro-4-propylphenyl) 4-[4-[(2R)-2-phenylpropyl]cyclohexyl]benzoate

C31H35FO2 — CID 58698191

IUPAC(3-fluoro-4-propylphenyl) 4-[4-[(2R)-2-phenylpropyl]cyclohexyl]benzoate
SMILESCCCc1ccc(OC(=O)c2ccc(C3CCC(C[C@@H](C)c4ccccc4)CC3)cc2)cc1F
InChIInChI=1S/C31H35FO2/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/h4-6,8-9,14-19,21-23,25H,3,7,10-13,20H2,1-2H3/t22-,23?,25?/m1/s1
InChIKeyNSHCRJNNBRSFKL-BJYSPHJKSA-N
MW458.62 g/mol
LogP8.47
Rot. Bonds8

About (3-fluoro-4-propylphenyl) 4-[4-[(2R)-2-phenylpropyl]cyclohexyl]benzoate

(3-fluoro-4-propylphenyl) 4-[4-[(2R)-2-phenylpropyl]cyclohexyl]benzoate (PubChem CID 58698191) has the molecular formula C31H35FO2 and a molecular weight of 458.62 g/mol. Its IUPAC name is (3-fluoro-4-propylphenyl) 4-[4-[(2R)-2-phenylpropyl]cyclohexyl]benzoate.

Molecular Properties

Compound Name(3-fluoro-4-propylphenyl) 4-[4-[(2R)-2-phenylpropyl]cyclohexyl]benzoate
PubChem CID58698191
Molecular FormulaC31H35FO2
Molecular Weight458.62 g/mol
Exact Mass458.26
IUPAC Name(3-fluoro-4-propylphenyl) 4-[4-[(2R)-2-phenylpropyl]cyclohexyl]benzoate
SMILESCCCc1ccc(OC(=O)c2ccc(C3CCC(C[C@@H](C)c4ccccc4)CC3)cc2)cc1F
InChIInChI=1S/C31H35FO2/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/h4-6,8-9,14-19,21-23,25H,3,7,10-13,20H2,1-2H3/t22-,23?,25?/m1/s1
InChIKeyNSHCRJNNBRSFKL-BJYSPHJKSA-N
XLogP8.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.62
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3,4,5-trifluorophenyl) 4-[4-(2-phenylpropyl)cyclohexyl]benzoate
CID 21052884
2-fluoro-4-[4-[4-[(2R)-2-phenylpropyl]cyclohexyl]phenyl]-1-propylbenzene
CID 58699243
(3-fluoro-4-propylphenyl) 4-[4-(2-phenylpropyl)cyclohexyl]cyclohexane-1-carboxylate
CID 21052923
(3,5-difluoro-4-propylphenyl) 2-fluoro-4-[4-[(2R)-2-phenylpropyl]cyclohexyl]benzoate
CID 58698101
(4-cyanophenyl) 4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzoate
CID 58699437
(3-fluoro-4-propylphenyl) 4-[(Z)-4-[4-(4-butylcyclohexyl)phenyl]but-2-enyl]benzoate
CID 59870187
(3,4,5-trifluorophenyl) 2-fluoro-4-[4-(2-phenylpropyl)cyclohexyl]benzoate
CID 21052887
(4-ethoxy-3,5-difluorophenyl) 2,6-difluoro-4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzoate
CID 58698469
(4-propylcyclohexyl) 4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzoate
CID 58698956
(4-ethoxy-3,5-difluorophenyl) 2-fluoro-4-[4-(2-phenylpropyl)cyclohexyl]benzoate
CID 21053041
(4-cyano-3,5-difluorophenyl) 2,6-difluoro-4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzoate
CID 58698083
2-fluoro-1-pent-3-enyl-4-[4-[4-[(2R)-2-phenylpropyl]cyclohexyl]phenyl]benzene
CID 90730414

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-propylphenyl) 4-[4-[(2R)-2-phenylpropyl]cyclohexyl]benzoate?
The IUPAC name of (3-fluoro-4-propylphenyl) 4-[4-[(2R)-2-phenylpropyl]cyclohexyl]benzoate (CID 58698191) is (3-fluoro-4-propylphenyl) 4-[4-[(2R)-2-phenylpropyl]cyclohexyl]benzoate.
What is the SMILES notation for (3-fluoro-4-propylphenyl) 4-[4-[(2R)-2-phenylpropyl]cyclohexyl]benzoate?
The canonical SMILES for (3-fluoro-4-propylphenyl) 4-[4-[(2R)-2-phenylpropyl]cyclohexyl]benzoate is CCCc1ccc(OC(=O)c2ccc(C3CCC(C[C@@H](C)c4ccccc4)CC3)cc2)cc1F.
What is the InChIKey of (3-fluoro-4-propylphenyl) 4-[4-[(2R)-2-phenylpropyl]cyclohexyl]benzoate?
The InChIKey is NSHCRJNNBRSFKL-BJYSPHJKSA-N. The full InChI is InChI=1S/C31H35FO2/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/h4-6,8-9,14-19,21-23,25H,3,7,10-13,20H2,1-2H3/t22-,23?,25?/m1/s1.
What are the key properties of (3-fluoro-4-propylphenyl) 4-[4-[(2R)-2-phenylpropyl]cyclohexyl]benzoate?
(3-fluoro-4-propylphenyl) 4-[4-[(2R)-2-phenylpropyl]cyclohexyl]benzoate has a molecular weight of 458.62 g/mol, XLogP of 8.47, 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-[(2R)-2-phenylpropyl]cyclohexyl]benzoate is sourced from PubChem (CID 58698191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).