1-chloro-4-[6-[3-(4-fluorophenoxy)phenyl]-3-methylhex-1-yn-3-yl]benzene

C25H22ClFO — CID 88645740

IUPAC1-chloro-4-[6-[3-(4-fluorophenoxy)phenyl]-3-methylhex-1-yn-3-yl]benzene
SMILESC#CC(C)(CCCc1cccc(Oc2ccc(F)cc2)c1)c1ccc(Cl)cc1
InChIInChI=1S/C25H22ClFO/c1-3-25(2,20-9-11-21(26)12-10-20)17-5-7-19-6-4-8-24(18-19)28-23-15-13-22(27)14-16-23/h1,4,6,8-16,18H,5,7,17H2,2H3
InChIKeyDEUODVAGXNTWJH-UHFFFAOYSA-N
MW392.90 g/mol
LogP7.19
Rot. Bonds7

About 1-chloro-4-[6-[3-(4-fluorophenoxy)phenyl]-3-methylhex-1-yn-3-yl]benzene

1-chloro-4-[6-[3-(4-fluorophenoxy)phenyl]-3-methylhex-1-yn-3-yl]benzene (PubChem CID 88645740) has the molecular formula C25H22ClFO and a molecular weight of 392.90 g/mol. Its IUPAC name is 1-chloro-4-[6-[3-(4-fluorophenoxy)phenyl]-3-methylhex-1-yn-3-yl]benzene.

Molecular Properties

Compound Name1-chloro-4-[6-[3-(4-fluorophenoxy)phenyl]-3-methylhex-1-yn-3-yl]benzene
PubChem CID88645740
Molecular FormulaC25H22ClFO
Molecular Weight392.90 g/mol
Exact Mass392.13
IUPAC Name1-chloro-4-[6-[3-(4-fluorophenoxy)phenyl]-3-methylhex-1-yn-3-yl]benzene
SMILESC#CC(C)(CCCc1cccc(Oc2ccc(F)cc2)c1)c1ccc(Cl)cc1
InChIInChI=1S/C25H22ClFO/c1-3-25(2,20-9-11-21(26)12-10-20)17-5-7-19-6-4-8-24(18-19)28-23-15-13-22(27)14-16-23/h1,4,6,8-16,18H,5,7,17H2,2H3
InChIKeyDEUODVAGXNTWJH-UHFFFAOYSA-N
XLogP7.19
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.90
LogP ≤ 57.19
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-[3-[4-methyl-4-(4-propan-2-yloxyphenyl)hex-5-ynyl]phenoxy]benzene
CID 88645366
1-ethoxy-4-[6-[3-(4-methoxyphenoxy)phenyl]-3-methylhex-1-yn-3-yl]benzene
CID 88645587
2-(4-bromophenoxy)-4-[4-(4-chlorophenyl)-4-methylhex-5-ynyl]-1-fluorobenzene
CID 88645439
1-chloro-4-[5-[3-(4-methoxyphenoxy)phenyl]-2-methylpentan-2-yl]benzene
CID 21269875
1-(4-fluorophenoxy)-3-[4-(4-fluorophenyl)-4-methylhex-5-ynyl]-2-phenoxybenzene
CID 88646618
1-chloro-4-[3-methyl-6-[3-(4-methylphenoxy)phenyl]hexan-3-yl]benzene
CID 21269895
1-fluoro-4-[4-methyl-4-(4-prop-2-enoxyphenyl)hex-5-ynyl]-2-phenoxybenzene
CID 14279526
1-fluoro-4-[3-[4-methyl-4-(3-methylphenyl)pentyl]phenoxy]benzene
CID 21269746
1,2-difluoro-4-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]benzene
CID 21269950
2-[(4-chlorophenyl)methyl]-1-fluoro-4-[4-methyl-4-(4-prop-2-enoxyphenyl)hex-5-ynyl]benzene
CID 88646017
1-fluoro-4-[3-(6-phenylhexyl)phenoxy]benzene
CID 58531395
1-benzyl-3-[4-(4-ethoxyphenyl)-4-methylhex-5-ynyl]benzene
CID 88645976

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[6-[3-(4-fluorophenoxy)phenyl]-3-methylhex-1-yn-3-yl]benzene?
The IUPAC name of 1-chloro-4-[6-[3-(4-fluorophenoxy)phenyl]-3-methylhex-1-yn-3-yl]benzene (CID 88645740) is 1-chloro-4-[6-[3-(4-fluorophenoxy)phenyl]-3-methylhex-1-yn-3-yl]benzene.
What is the SMILES notation for 1-chloro-4-[6-[3-(4-fluorophenoxy)phenyl]-3-methylhex-1-yn-3-yl]benzene?
The canonical SMILES for 1-chloro-4-[6-[3-(4-fluorophenoxy)phenyl]-3-methylhex-1-yn-3-yl]benzene is C#CC(C)(CCCc1cccc(Oc2ccc(F)cc2)c1)c1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-[6-[3-(4-fluorophenoxy)phenyl]-3-methylhex-1-yn-3-yl]benzene?
The InChIKey is DEUODVAGXNTWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFO/c1-3-25(2,20-9-11-21(26)12-10-20)17-5-7-19-6-4-8-24(18-19)28-23-15-13-22(27)14-16-23/h1,4,6,8-16,18H,5,7,17H2,2H3.
What are the key properties of 1-chloro-4-[6-[3-(4-fluorophenoxy)phenyl]-3-methylhex-1-yn-3-yl]benzene?
1-chloro-4-[6-[3-(4-fluorophenoxy)phenyl]-3-methylhex-1-yn-3-yl]benzene has a molecular weight of 392.90 g/mol, XLogP of 7.19, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[6-[3-(4-fluorophenoxy)phenyl]-3-methylhex-1-yn-3-yl]benzene is sourced from PubChem (CID 88645740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).