[4-[(1S,2R)-2-ethyl-1-fluorocyclopropyl]phenyl] 4-(4-methylphenyl)benzoate

C25H23FO2 — CID 161174034

IUPAC[4-[(1S,2R)-2-ethyl-1-fluorocyclopropyl]phenyl] 4-(4-methylphenyl)benzoate
SMILESCC[C@@H]1C[C@@]1(F)c1ccc(OC(=O)c2ccc(-c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C25H23FO2/c1-3-21-16-25(21,26)22-12-14-23(15-13-22)28-24(27)20-10-8-19(9-11-20)18-6-4-17(2)5-7-18/h4-15,21H,3,16H2,1-2H3/t21-,25+/m1/s1
InChIKeyVMZBUPZZVFAHQF-BWKNWUBXSA-N
MW374.46 g/mol
LogP6.48
Rot. Bonds5

About [4-[(1S,2R)-2-ethyl-1-fluorocyclopropyl]phenyl] 4-(4-methylphenyl)benzoate

[4-[(1S,2R)-2-ethyl-1-fluorocyclopropyl]phenyl] 4-(4-methylphenyl)benzoate (PubChem CID 161174034) has the molecular formula C25H23FO2 and a molecular weight of 374.46 g/mol. Its IUPAC name is [4-[(1S,2R)-2-ethyl-1-fluorocyclopropyl]phenyl] 4-(4-methylphenyl)benzoate.

Molecular Properties

Compound Name[4-[(1S,2R)-2-ethyl-1-fluorocyclopropyl]phenyl] 4-(4-methylphenyl)benzoate
PubChem CID161174034
Molecular FormulaC25H23FO2
Molecular Weight374.46 g/mol
Exact Mass374.17
IUPAC Name[4-[(1S,2R)-2-ethyl-1-fluorocyclopropyl]phenyl] 4-(4-methylphenyl)benzoate
SMILESCC[C@@H]1C[C@@]1(F)c1ccc(OC(=O)c2ccc(-c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C25H23FO2/c1-3-21-16-25(21,26)22-12-14-23(15-13-22)28-24(27)20-10-8-19(9-11-20)18-6-4-17(2)5-7-18/h4-15,21H,3,16H2,1-2H3/t21-,25+/m1/s1
InChIKeyVMZBUPZZVFAHQF-BWKNWUBXSA-N
XLogP6.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.46
LogP ≤ 56.48
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

ethane;[4-(4-methylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate
CID 91606388
[4-(4-methylphenyl)phenyl] 4-methylbenzoate
CID 3092081
[4-(4-methylphenyl)phenyl] 4-[2-(4-methylphenyl)-2-oxoacetyl]benzoate
CID 162123993
[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 576898
methane;[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;bis((4-methylphenyl) 4-methylbenzoate)
CID 157062010
[4-(4-methoxycarbonylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate
CID 59024973
(4-methylphenyl) 4-[4-(4-aminophenoxy)carbonylphenyl]benzoate
CID 59193574
ethane;[4-[(4-methylphenoxy)methoxy]phenyl] 4-methylbenzoate
CID 90859529
[4-(4-methylphenyl)phenyl] 4-tert-butylbenzoate
CID 19171847
[4-(4-methylphenyl)phenyl] 4-[4-(silylmethyl)cyclohexyl]benzoate
CID 123483170
[4-[2-[4-(4-methylbenzoyl)oxyphenyl]ethynyl]phenyl] 4-methylbenzoate
CID 170244704
(4-methylphenyl) 4-butoxybenzoate
CID 23011518

Frequently Asked Questions

What is the IUPAC name of [4-[(1S,2R)-2-ethyl-1-fluorocyclopropyl]phenyl] 4-(4-methylphenyl)benzoate?
The IUPAC name of [4-[(1S,2R)-2-ethyl-1-fluorocyclopropyl]phenyl] 4-(4-methylphenyl)benzoate (CID 161174034) is [4-[(1S,2R)-2-ethyl-1-fluorocyclopropyl]phenyl] 4-(4-methylphenyl)benzoate.
What is the SMILES notation for [4-[(1S,2R)-2-ethyl-1-fluorocyclopropyl]phenyl] 4-(4-methylphenyl)benzoate?
The canonical SMILES for [4-[(1S,2R)-2-ethyl-1-fluorocyclopropyl]phenyl] 4-(4-methylphenyl)benzoate is CC[C@@H]1C[C@@]1(F)c1ccc(OC(=O)c2ccc(-c3ccc(C)cc3)cc2)cc1.
What is the InChIKey of [4-[(1S,2R)-2-ethyl-1-fluorocyclopropyl]phenyl] 4-(4-methylphenyl)benzoate?
The InChIKey is VMZBUPZZVFAHQF-BWKNWUBXSA-N. The full InChI is InChI=1S/C25H23FO2/c1-3-21-16-25(21,26)22-12-14-23(15-13-22)28-24(27)20-10-8-19(9-11-20)18-6-4-17(2)5-7-18/h4-15,21H,3,16H2,1-2H3/t21-,25+/m1/s1.
What are the key properties of [4-[(1S,2R)-2-ethyl-1-fluorocyclopropyl]phenyl] 4-(4-methylphenyl)benzoate?
[4-[(1S,2R)-2-ethyl-1-fluorocyclopropyl]phenyl] 4-(4-methylphenyl)benzoate has a molecular weight of 374.46 g/mol, XLogP of 6.48, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1S,2R)-2-ethyl-1-fluorocyclopropyl]phenyl] 4-(4-methylphenyl)benzoate is sourced from PubChem (CID 161174034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).