butyl 2-cyclopropyl-3,3-bis(4-fluorophenyl)-3-hydroxypropanoate

C22H24F2O3 — CID 15133032

IUPACbutyl 2-cyclopropyl-3,3-bis(4-fluorophenyl)-3-hydroxypropanoate
SMILESCCCCOC(=O)C(C1CC1)C(O)(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C22H24F2O3/c1-2-3-14-27-21(25)20(15-4-5-15)22(26,16-6-10-18(23)11-7-16)17-8-12-19(24)13-9-17/h6-13,15,20,26H,2-5,14H2,1H3
InChIKeyAONDKVIJKRCESE-UHFFFAOYSA-N
MW374.43 g/mol
LogP4.57
Rot. Bonds8

About butyl 2-cyclopropyl-3,3-bis(4-fluorophenyl)-3-hydroxypropanoate

butyl 2-cyclopropyl-3,3-bis(4-fluorophenyl)-3-hydroxypropanoate (PubChem CID 15133032) has the molecular formula C22H24F2O3 and a molecular weight of 374.43 g/mol. Its IUPAC name is butyl 2-cyclopropyl-3,3-bis(4-fluorophenyl)-3-hydroxypropanoate.

Molecular Properties

Compound Namebutyl 2-cyclopropyl-3,3-bis(4-fluorophenyl)-3-hydroxypropanoate
PubChem CID15133032
Molecular FormulaC22H24F2O3
Molecular Weight374.43 g/mol
Exact Mass374.17
IUPAC Namebutyl 2-cyclopropyl-3,3-bis(4-fluorophenyl)-3-hydroxypropanoate
SMILESCCCCOC(=O)C(C1CC1)C(O)(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C22H24F2O3/c1-2-3-14-27-21(25)20(15-4-5-15)22(26,16-6-10-18(23)11-7-16)17-8-12-19(24)13-9-17/h6-13,15,20,26H,2-5,14H2,1H3
InChIKeyAONDKVIJKRCESE-UHFFFAOYSA-N
XLogP4.57
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

rel-(1R,2S)-2-Hydroxy-2-phenylcyclohexanecarboxylic acid
CID 68776
Ethyl diphenylglycolate
CID 96261
4,4,4-Trifluoro-3-hydroxy-3-phenylbutanoic acid
CID 3879446
Ethyl 3-hydroxy-3-phenylbutanoate
CID 220801
Ethyl 3-hydroxy-3,3-diphenylpropanoate
CID 226208
Ethyl 3-hydroxy-2-methyl-3-phenylpropanoate
CID 249268
Propan-2-yl 3-(4-fluorophenyl)-2,3-dihydroxy-2-(4-methylphenyl)propanoate
CID 53383611
3-Hydroxy-3,3-diphenylpropanoic acid
CID 226147
(R)-alpha,alpha-Difluoro-beta-hydroxybenzenepropanoic acid ethyl ester
CID 11075207
tert-Butyl 3-hydroxy-3-phenylpropanoate
CID 219282
Methyl 3-hydroxy-2-methyl-3-phenylpropanoate
CID 6421447
Hydrocinnamic acid, p-cyclohexyl-beta-hydroxy-beta-isopropyl-, (+-)-
CID 64920

Frequently Asked Questions

What is the IUPAC name of butyl 2-cyclopropyl-3,3-bis(4-fluorophenyl)-3-hydroxypropanoate?
The IUPAC name of butyl 2-cyclopropyl-3,3-bis(4-fluorophenyl)-3-hydroxypropanoate (CID 15133032) is butyl 2-cyclopropyl-3,3-bis(4-fluorophenyl)-3-hydroxypropanoate.
What is the SMILES notation for butyl 2-cyclopropyl-3,3-bis(4-fluorophenyl)-3-hydroxypropanoate?
The canonical SMILES for butyl 2-cyclopropyl-3,3-bis(4-fluorophenyl)-3-hydroxypropanoate is CCCCOC(=O)C(C1CC1)C(O)(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of butyl 2-cyclopropyl-3,3-bis(4-fluorophenyl)-3-hydroxypropanoate?
The InChIKey is AONDKVIJKRCESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2O3/c1-2-3-14-27-21(25)20(15-4-5-15)22(26,16-6-10-18(23)11-7-16)17-8-12-19(24)13-9-17/h6-13,15,20,26H,2-5,14H2,1H3.
What are the key properties of butyl 2-cyclopropyl-3,3-bis(4-fluorophenyl)-3-hydroxypropanoate?
butyl 2-cyclopropyl-3,3-bis(4-fluorophenyl)-3-hydroxypropanoate has a molecular weight of 374.43 g/mol, XLogP of 4.57, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-cyclopropyl-3,3-bis(4-fluorophenyl)-3-hydroxypropanoate is sourced from PubChem (CID 15133032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).