[1-(2-benzylphenyl)-3-(2,3-difluorophenyl)prop-2-ynyl] 2,2-dimethylpropanoate

C27H24F2O2 — CID 102101578

IUPAC[1-(2-benzylphenyl)-3-(2,3-difluorophenyl)prop-2-ynyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC(C#Cc1cccc(F)c1F)c1ccccc1Cc1ccccc1
InChIInChI=1S/C27H24F2O2/c1-27(2,3)26(30)31-24(17-16-20-13-9-15-23(28)25(20)29)22-14-8-7-12-21(22)18-19-10-5-4-6-11-19/h4-15,24H,18H2,1-3H3
InChIKeyRVTOKHPRRRAKGC-UHFFFAOYSA-N
MW418.48 g/mol
LogP6.24
Rot. Bonds4

About [1-(2-benzylphenyl)-3-(2,3-difluorophenyl)prop-2-ynyl] 2,2-dimethylpropanoate

[1-(2-benzylphenyl)-3-(2,3-difluorophenyl)prop-2-ynyl] 2,2-dimethylpropanoate (PubChem CID 102101578) has the molecular formula C27H24F2O2 and a molecular weight of 418.48 g/mol. Its IUPAC name is [1-(2-benzylphenyl)-3-(2,3-difluorophenyl)prop-2-ynyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[1-(2-benzylphenyl)-3-(2,3-difluorophenyl)prop-2-ynyl] 2,2-dimethylpropanoate
PubChem CID102101578
Molecular FormulaC27H24F2O2
Molecular Weight418.48 g/mol
Exact Mass418.17
IUPAC Name[1-(2-benzylphenyl)-3-(2,3-difluorophenyl)prop-2-ynyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC(C#Cc1cccc(F)c1F)c1ccccc1Cc1ccccc1
InChIInChI=1S/C27H24F2O2/c1-27(2,3)26(30)31-24(17-16-20-13-9-15-23(28)25(20)29)22-14-8-7-12-21(22)18-19-10-5-4-6-11-19/h4-15,24H,18H2,1-3H3
InChIKeyRVTOKHPRRRAKGC-UHFFFAOYSA-N
XLogP6.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.48
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2-phenylethynyl)phenyl]but-2-ynyl 2,2-dimethylpropanoate
CID 102467528
3-(2-benzylphenyl)-2-oxobutanoic acid
CID 70588375
1-benzyl-2-propan-2-ylbenzene
CID 13215617
3-[(2-fluorophenyl)methyl]benzoic acid
CID 86242879
1-(2,3-difluorophenyl)-2-methyl-2-phenylpropan-1-ol
CID 63989633
2-[(2,3-difluorophenyl)methyl]-3,3-dimethylbutanoic acid
CID 83135397
3-benzyl-2-tert-butylphenol
CID 154096643
[3-[2-(methoxymethyl)phenyl]-1-phenylprop-2-ynyl] acetate
CID 102032197
2-chloro-2-(2,3-difluorophenyl)-N-methylacetamide
CID 63669080
[1-acetyloxy-2-(benzylamino)-2-oxoethyl] 2,2-dimethylpropanoate
CID 170031030
1-(2,3-difluorophenyl)-3-methyl-3-(methylamino)butan-2-one
CID 116566564
1-(2,3-difluorophenyl)-3-methoxy-3-methylbutan-2-one
CID 79202390

Frequently Asked Questions

What is the IUPAC name of [1-(2-benzylphenyl)-3-(2,3-difluorophenyl)prop-2-ynyl] 2,2-dimethylpropanoate?
The IUPAC name of [1-(2-benzylphenyl)-3-(2,3-difluorophenyl)prop-2-ynyl] 2,2-dimethylpropanoate (CID 102101578) is [1-(2-benzylphenyl)-3-(2,3-difluorophenyl)prop-2-ynyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [1-(2-benzylphenyl)-3-(2,3-difluorophenyl)prop-2-ynyl] 2,2-dimethylpropanoate?
The canonical SMILES for [1-(2-benzylphenyl)-3-(2,3-difluorophenyl)prop-2-ynyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC(C#Cc1cccc(F)c1F)c1ccccc1Cc1ccccc1.
What is the InChIKey of [1-(2-benzylphenyl)-3-(2,3-difluorophenyl)prop-2-ynyl] 2,2-dimethylpropanoate?
The InChIKey is RVTOKHPRRRAKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2O2/c1-27(2,3)26(30)31-24(17-16-20-13-9-15-23(28)25(20)29)22-14-8-7-12-21(22)18-19-10-5-4-6-11-19/h4-15,24H,18H2,1-3H3.
What are the key properties of [1-(2-benzylphenyl)-3-(2,3-difluorophenyl)prop-2-ynyl] 2,2-dimethylpropanoate?
[1-(2-benzylphenyl)-3-(2,3-difluorophenyl)prop-2-ynyl] 2,2-dimethylpropanoate has a molecular weight of 418.48 g/mol, XLogP of 6.24, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-benzylphenyl)-3-(2,3-difluorophenyl)prop-2-ynyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 102101578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).