[3-bromo-4-[3-(3,5-difluorophenyl)-4-(3,4-dimethylphenyl)but-1-ynyl]phenyl]methanol

C25H21BrF2O — CID 90139525

IUPAC[3-bromo-4-[3-(3,5-difluorophenyl)-4-(3,4-dimethylphenyl)but-1-ynyl]phenyl]methanol
SMILESCc1ccc(CC(C#Cc2ccc(CO)cc2Br)c2cc(F)cc(F)c2)cc1C
InChIInChI=1S/C25H21BrF2O/c1-16-3-4-18(9-17(16)2)10-21(22-12-23(27)14-24(28)13-22)8-7-20-6-5-19(15-29)11-25(20)26/h3-6,9,11-14,21,29H,10,15H2,1-2H3
InChIKeyHBBFKRBUQBNOHP-UHFFFAOYSA-N
MW455.34 g/mol
LogP6.21
Rot. Bonds4

About [3-bromo-4-[3-(3,5-difluorophenyl)-4-(3,4-dimethylphenyl)but-1-ynyl]phenyl]methanol

[3-bromo-4-[3-(3,5-difluorophenyl)-4-(3,4-dimethylphenyl)but-1-ynyl]phenyl]methanol (PubChem CID 90139525) has the molecular formula C25H21BrF2O and a molecular weight of 455.34 g/mol. Its IUPAC name is [3-bromo-4-[3-(3,5-difluorophenyl)-4-(3,4-dimethylphenyl)but-1-ynyl]phenyl]methanol.

Molecular Properties

Compound Name[3-bromo-4-[3-(3,5-difluorophenyl)-4-(3,4-dimethylphenyl)but-1-ynyl]phenyl]methanol
PubChem CID90139525
Molecular FormulaC25H21BrF2O
Molecular Weight455.34 g/mol
Exact Mass454.07
IUPAC Name[3-bromo-4-[3-(3,5-difluorophenyl)-4-(3,4-dimethylphenyl)but-1-ynyl]phenyl]methanol
SMILESCc1ccc(CC(C#Cc2ccc(CO)cc2Br)c2cc(F)cc(F)c2)cc1C
InChIInChI=1S/C25H21BrF2O/c1-16-3-4-18(9-17(16)2)10-21(22-12-23(27)14-24(28)13-22)8-7-20-6-5-19(15-29)11-25(20)26/h3-6,9,11-14,21,29H,10,15H2,1-2H3
InChIKeyHBBFKRBUQBNOHP-UHFFFAOYSA-N
XLogP6.21
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.34
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-bromo-4-[3-(3,5-difluorophenyl)-4-(3,4-dimethylphenyl)but-1-ynyl]phenyl]methanol?
The IUPAC name of [3-bromo-4-[3-(3,5-difluorophenyl)-4-(3,4-dimethylphenyl)but-1-ynyl]phenyl]methanol (CID 90139525) is [3-bromo-4-[3-(3,5-difluorophenyl)-4-(3,4-dimethylphenyl)but-1-ynyl]phenyl]methanol.
What is the SMILES notation for [3-bromo-4-[3-(3,5-difluorophenyl)-4-(3,4-dimethylphenyl)but-1-ynyl]phenyl]methanol?
The canonical SMILES for [3-bromo-4-[3-(3,5-difluorophenyl)-4-(3,4-dimethylphenyl)but-1-ynyl]phenyl]methanol is Cc1ccc(CC(C#Cc2ccc(CO)cc2Br)c2cc(F)cc(F)c2)cc1C.
What is the InChIKey of [3-bromo-4-[3-(3,5-difluorophenyl)-4-(3,4-dimethylphenyl)but-1-ynyl]phenyl]methanol?
The InChIKey is HBBFKRBUQBNOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrF2O/c1-16-3-4-18(9-17(16)2)10-21(22-12-23(27)14-24(28)13-22)8-7-20-6-5-19(15-29)11-25(20)26/h3-6,9,11-14,21,29H,10,15H2,1-2H3.
What are the key properties of [3-bromo-4-[3-(3,5-difluorophenyl)-4-(3,4-dimethylphenyl)but-1-ynyl]phenyl]methanol?
[3-bromo-4-[3-(3,5-difluorophenyl)-4-(3,4-dimethylphenyl)but-1-ynyl]phenyl]methanol has a molecular weight of 455.34 g/mol, XLogP of 6.21, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-4-[3-(3,5-difluorophenyl)-4-(3,4-dimethylphenyl)but-1-ynyl]phenyl]methanol is sourced from PubChem (CID 90139525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).