1-bromo-4-[4,4-difluoro-3-(4-methoxyphenyl)-1-phenylbut-3-enyl]benzene

C23H19BrF2O — CID 168720186

IUPAC1-bromo-4-[4,4-difluoro-3-(4-methoxyphenyl)-1-phenylbut-3-enyl]benzene
SMILESCOc1ccc(C(CC(c2ccccc2)c2ccc(Br)cc2)=C(F)F)cc1
InChIInChI=1S/C23H19BrF2O/c1-27-20-13-9-18(10-14-20)22(23(25)26)15-21(16-5-3-2-4-6-16)17-7-11-19(24)12-8-17/h2-14,21H,15H2,1H3
InChIKeyPIIHQTXGWTWIMJ-UHFFFAOYSA-N
MW429.30 g/mol
LogP7.29
Rot. Bonds6

About 1-bromo-4-[4,4-difluoro-3-(4-methoxyphenyl)-1-phenylbut-3-enyl]benzene

1-bromo-4-[4,4-difluoro-3-(4-methoxyphenyl)-1-phenylbut-3-enyl]benzene (PubChem CID 168720186) has the molecular formula C23H19BrF2O and a molecular weight of 429.30 g/mol. Its IUPAC name is 1-bromo-4-[4,4-difluoro-3-(4-methoxyphenyl)-1-phenylbut-3-enyl]benzene.

Molecular Properties

Compound Name1-bromo-4-[4,4-difluoro-3-(4-methoxyphenyl)-1-phenylbut-3-enyl]benzene
PubChem CID168720186
Molecular FormulaC23H19BrF2O
Molecular Weight429.30 g/mol
Exact Mass428.06
IUPAC Name1-bromo-4-[4,4-difluoro-3-(4-methoxyphenyl)-1-phenylbut-3-enyl]benzene
SMILESCOc1ccc(C(CC(c2ccccc2)c2ccc(Br)cc2)=C(F)F)cc1
InChIInChI=1S/C23H19BrF2O/c1-27-20-13-9-18(10-14-20)22(23(25)26)15-21(16-5-3-2-4-6-16)17-7-11-19(24)12-8-17/h2-14,21H,15H2,1H3
InChIKeyPIIHQTXGWTWIMJ-UHFFFAOYSA-N
XLogP7.29
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.30
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

6,6-difluoro-5-(4-methoxyphenyl)-2-phenylhex-5-en-3-ol
CID 162419488
1-bromo-4-[(E)-2-(4-methoxyphenyl)-1,2-diphenylethenyl]benzene
CID 132514241
methyl (3S)-3-(4-methoxyphenyl)-3-phenylpropanoate
CID 134965407
1-bromo-4-[(1R,2S)-1-ethyl-2-(4-methoxyphenyl)butyl]benzene
CID 125465303
1-bromo-4-[1-(4-methoxyphenyl)but-3-enyl]benzene
CID 11255568
1-bromo-4-[(R)-(4-methoxyphenyl)sulfanyl-phenylmethyl]benzene
CID 134849370
1-bromo-4-[(Z,3S)-4-(4-methoxyphenyl)hex-4-en-3-yl]benzene
CID 125465285
(2S,3R)-2-(4-bromophenyl)-3-(4-methoxyphenyl)-5-oxo-5-phenylpentanenitrile
CID 1270321
N-methoxy-3-(4-methoxyphenyl)-3-phenylpropanamide
CID 144913522
4-bromo-N-[3-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-3-oxopropyl]benzamide
CID 40790967
1-[bis[4-[(4-methoxyphenyl)-phenylmethyl]phenyl]methyl]-4-methoxybenzene
CID 70877905
N-[(2R)-2-(4-bromophenyl)-2-(1H-indol-3-yl)ethyl]-4-methoxybenzamide
CID 35124184

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[4,4-difluoro-3-(4-methoxyphenyl)-1-phenylbut-3-enyl]benzene?
The IUPAC name of 1-bromo-4-[4,4-difluoro-3-(4-methoxyphenyl)-1-phenylbut-3-enyl]benzene (CID 168720186) is 1-bromo-4-[4,4-difluoro-3-(4-methoxyphenyl)-1-phenylbut-3-enyl]benzene.
What is the SMILES notation for 1-bromo-4-[4,4-difluoro-3-(4-methoxyphenyl)-1-phenylbut-3-enyl]benzene?
The canonical SMILES for 1-bromo-4-[4,4-difluoro-3-(4-methoxyphenyl)-1-phenylbut-3-enyl]benzene is COc1ccc(C(CC(c2ccccc2)c2ccc(Br)cc2)=C(F)F)cc1.
What is the InChIKey of 1-bromo-4-[4,4-difluoro-3-(4-methoxyphenyl)-1-phenylbut-3-enyl]benzene?
The InChIKey is PIIHQTXGWTWIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrF2O/c1-27-20-13-9-18(10-14-20)22(23(25)26)15-21(16-5-3-2-4-6-16)17-7-11-19(24)12-8-17/h2-14,21H,15H2,1H3.
What are the key properties of 1-bromo-4-[4,4-difluoro-3-(4-methoxyphenyl)-1-phenylbut-3-enyl]benzene?
1-bromo-4-[4,4-difluoro-3-(4-methoxyphenyl)-1-phenylbut-3-enyl]benzene has a molecular weight of 429.30 g/mol, XLogP of 7.29, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[4,4-difluoro-3-(4-methoxyphenyl)-1-phenylbut-3-enyl]benzene is sourced from PubChem (CID 168720186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).