2-(4-bromophenoxy)-4-[4-(4-chlorophenyl)-4-methylhex-5-ynyl]-1-fluorobenzene

C25H21BrClFO — CID 88645439

IUPAC2-(4-bromophenoxy)-4-[4-(4-chlorophenyl)-4-methylhex-5-ynyl]-1-fluorobenzene
SMILESC#CC(C)(CCCc1ccc(F)c(Oc2ccc(Br)cc2)c1)c1ccc(Cl)cc1
InChIInChI=1S/C25H21BrClFO/c1-3-25(2,19-7-11-21(27)12-8-19)16-4-5-18-6-15-23(28)24(17-18)29-22-13-9-20(26)10-14-22/h1,6-15,17H,4-5,16H2,2H3
InChIKeySEGAHPWRWAZNRJ-UHFFFAOYSA-N
MW471.80 g/mol
LogP7.95
Rot. Bonds7

About 2-(4-bromophenoxy)-4-[4-(4-chlorophenyl)-4-methylhex-5-ynyl]-1-fluorobenzene

2-(4-bromophenoxy)-4-[4-(4-chlorophenyl)-4-methylhex-5-ynyl]-1-fluorobenzene (PubChem CID 88645439) has the molecular formula C25H21BrClFO and a molecular weight of 471.80 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-4-[4-(4-chlorophenyl)-4-methylhex-5-ynyl]-1-fluorobenzene.

Molecular Properties

Compound Name2-(4-bromophenoxy)-4-[4-(4-chlorophenyl)-4-methylhex-5-ynyl]-1-fluorobenzene
PubChem CID88645439
Molecular FormulaC25H21BrClFO
Molecular Weight471.80 g/mol
Exact Mass470.04
IUPAC Name2-(4-bromophenoxy)-4-[4-(4-chlorophenyl)-4-methylhex-5-ynyl]-1-fluorobenzene
SMILESC#CC(C)(CCCc1ccc(F)c(Oc2ccc(Br)cc2)c1)c1ccc(Cl)cc1
InChIInChI=1S/C25H21BrClFO/c1-3-25(2,19-7-11-21(27)12-8-19)16-4-5-18-6-15-23(28)24(17-18)29-22-13-9-20(26)10-14-22/h1,6-15,17H,4-5,16H2,2H3
InChIKeySEGAHPWRWAZNRJ-UHFFFAOYSA-N
XLogP7.95
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.80
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-fluoro-4-[4-methyl-4-(4-prop-2-enoxyphenyl)hex-5-ynyl]-2-phenoxybenzene
CID 14279526
1-chloro-4-[6-[3-(4-fluorophenoxy)phenyl]-3-methylhex-1-yn-3-yl]benzene
CID 88645740
2-(4-bromophenoxy)-4-[4-(4-ethoxyphenyl)-4-methylpentyl]-1-fluorobenzene
CID 21269692
4-[4-[4-(difluoromethoxy)phenyl]-4-ethylhex-5-enyl]-1-fluoro-2-phenoxybenzene;4-[4-[4-(difluoromethoxy)phenyl]-4-methylhex-5-ynyl]-1-fluoro-2-phenoxybenzene
CID 160807979
2-[(4-chlorophenyl)methyl]-1-fluoro-4-[4-methyl-4-(4-prop-2-enoxyphenyl)hex-5-ynyl]benzene
CID 88646017
4-[4-(4-chlorophenyl)-4-methylpentyl]-1-fluoro-2-(3-methylphenoxy)benzene
CID 21269768
1,2-dibromo-4-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]benzene
CID 21269868
4-[4-[4-(difluoromethoxy)phenyl]-4-ethylhex-5-ynyl]-1-fluoro-2-phenoxybenzene
CID 88645525
4-[4-(4-ethoxyphenyl)-4-propan-2-ylhex-5-ynyl]-1-fluoro-2-phenoxybenzene
CID 88646070
4-[4-ethyl-4-(4-prop-2-enoxyphenyl)hex-5-ynyl]-1-fluoro-2-phenoxybenzene
CID 88645906
1-fluoro-4-[3-[4-methyl-4-(4-propan-2-yloxyphenyl)hex-5-ynyl]phenoxy]benzene
CID 88645366
1-chloro-2-fluoro-4-[6-(4-fluoro-3-phenoxyphenyl)-3-methylhex-1-en-3-yl]benzene
CID 70414183

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)-4-[4-(4-chlorophenyl)-4-methylhex-5-ynyl]-1-fluorobenzene?
The IUPAC name of 2-(4-bromophenoxy)-4-[4-(4-chlorophenyl)-4-methylhex-5-ynyl]-1-fluorobenzene (CID 88645439) is 2-(4-bromophenoxy)-4-[4-(4-chlorophenyl)-4-methylhex-5-ynyl]-1-fluorobenzene.
What is the SMILES notation for 2-(4-bromophenoxy)-4-[4-(4-chlorophenyl)-4-methylhex-5-ynyl]-1-fluorobenzene?
The canonical SMILES for 2-(4-bromophenoxy)-4-[4-(4-chlorophenyl)-4-methylhex-5-ynyl]-1-fluorobenzene is C#CC(C)(CCCc1ccc(F)c(Oc2ccc(Br)cc2)c1)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-bromophenoxy)-4-[4-(4-chlorophenyl)-4-methylhex-5-ynyl]-1-fluorobenzene?
The InChIKey is SEGAHPWRWAZNRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrClFO/c1-3-25(2,19-7-11-21(27)12-8-19)16-4-5-18-6-15-23(28)24(17-18)29-22-13-9-20(26)10-14-22/h1,6-15,17H,4-5,16H2,2H3.
What are the key properties of 2-(4-bromophenoxy)-4-[4-(4-chlorophenyl)-4-methylhex-5-ynyl]-1-fluorobenzene?
2-(4-bromophenoxy)-4-[4-(4-chlorophenyl)-4-methylhex-5-ynyl]-1-fluorobenzene has a molecular weight of 471.80 g/mol, XLogP of 7.95, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)-4-[4-(4-chlorophenyl)-4-methylhex-5-ynyl]-1-fluorobenzene is sourced from PubChem (CID 88645439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).