1-chloro-4-[(1R)-1-cyclopropyl-2-fluoro-4-[3-(4-fluorophenoxy)phenyl]but-2-enyl]benzene

C25H21ClF2O — CID 57096065

IUPAC1-chloro-4-[(1R)-1-cyclopropyl-2-fluoro-4-[3-(4-fluorophenoxy)phenyl]but-2-enyl]benzene
SMILESFC(=CCc1cccc(Oc2ccc(F)cc2)c1)[C@@H](c1ccc(Cl)cc1)C1CC1
InChIInChI=1S/C25H21ClF2O/c26-20-9-7-19(8-10-20)25(18-5-6-18)24(28)15-4-17-2-1-3-23(16-17)29-22-13-11-21(27)12-14-22/h1-3,7-16,18,25H,4-6H2/t25-/m1/s1
InChIKeyXQBORONAEOLVOI-RUZDIDTESA-N
MW410.89 g/mol
LogP7.86
Rot. Bonds7

About 1-chloro-4-[(1R)-1-cyclopropyl-2-fluoro-4-[3-(4-fluorophenoxy)phenyl]but-2-enyl]benzene

1-chloro-4-[(1R)-1-cyclopropyl-2-fluoro-4-[3-(4-fluorophenoxy)phenyl]but-2-enyl]benzene (PubChem CID 57096065) has the molecular formula C25H21ClF2O and a molecular weight of 410.89 g/mol. Its IUPAC name is 1-chloro-4-[(1R)-1-cyclopropyl-2-fluoro-4-[3-(4-fluorophenoxy)phenyl]but-2-enyl]benzene.

Molecular Properties

Compound Name1-chloro-4-[(1R)-1-cyclopropyl-2-fluoro-4-[3-(4-fluorophenoxy)phenyl]but-2-enyl]benzene
PubChem CID57096065
Molecular FormulaC25H21ClF2O
Molecular Weight410.89 g/mol
Exact Mass410.12
IUPAC Name1-chloro-4-[(1R)-1-cyclopropyl-2-fluoro-4-[3-(4-fluorophenoxy)phenyl]but-2-enyl]benzene
SMILESFC(=CCc1cccc(Oc2ccc(F)cc2)c1)[C@@H](c1ccc(Cl)cc1)C1CC1
InChIInChI=1S/C25H21ClF2O/c26-20-9-7-19(8-10-20)25(18-5-6-18)24(28)15-4-17-2-1-3-23(16-17)29-22-13-11-21(27)12-14-22/h1-3,7-16,18,25H,4-6H2/t25-/m1/s1
InChIKeyXQBORONAEOLVOI-RUZDIDTESA-N
XLogP7.86
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.89
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-[(Z,4R)-4-(4-chlorophenyl)-4-cyclopropyl-3-fluorobut-2-enyl]-1-fluoro-2-phenoxybenzene;2-[(R)-(4-chlorophenyl)-cyclopropylmethyl]-2-fluoro-4-(4-fluoro-3-phenoxyphenyl)-3-hydroxybutanoic acid
CID 160872058
2-[3-(4-fluorophenoxy)phenyl]acetaldehyde
CID 170962590
(4-fluoro-3-phenoxyphenyl)methyl 2-(4-chlorophenyl)-2-cyclopropylacetate
CID 54515227
3-(4-fluorophenyl)-3-[(3-phenoxyphenyl)methylazaniumyl]propanoate
CID 5017833
(3S)-1-[[3-(4-chlorophenoxy)phenyl]methyl]piperidin-3-ol
CID 7439337
1-(azetidin-3-yl)-N-[[3-(4-chlorophenoxy)phenyl]methyl]methanamine
CID 135164635
1-fluoro-4-[3-[3-[3-[3-(4-fluorophenoxy)phenoxy]phenoxy]phenoxy]phenoxy]benzene
CID 22338364
2-[3-(4-fluorophenoxy)phenyl]acetic acid
CID 138754182
1-fluoro-4-(3-propylphenoxy)benzene
CID 54416846
(E)-3-(4-chlorophenyl)-4,5-difluoro-6-(3-phenoxyphenyl)hex-4-en-1-ol
CID 59032878
(5R)-5-[(E)-3-[3-(4-chlorophenoxy)phenyl]-3-hydroxyprop-1-enyl]pyrrolidin-2-one
CID 141111132
(3S)-1-[[3-(4-chlorophenoxy)phenyl]methyl]piperidin-1-ium-3-ol
CID 7439336

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[(1R)-1-cyclopropyl-2-fluoro-4-[3-(4-fluorophenoxy)phenyl]but-2-enyl]benzene?
The IUPAC name of 1-chloro-4-[(1R)-1-cyclopropyl-2-fluoro-4-[3-(4-fluorophenoxy)phenyl]but-2-enyl]benzene (CID 57096065) is 1-chloro-4-[(1R)-1-cyclopropyl-2-fluoro-4-[3-(4-fluorophenoxy)phenyl]but-2-enyl]benzene.
What is the SMILES notation for 1-chloro-4-[(1R)-1-cyclopropyl-2-fluoro-4-[3-(4-fluorophenoxy)phenyl]but-2-enyl]benzene?
The canonical SMILES for 1-chloro-4-[(1R)-1-cyclopropyl-2-fluoro-4-[3-(4-fluorophenoxy)phenyl]but-2-enyl]benzene is FC(=CCc1cccc(Oc2ccc(F)cc2)c1)[C@@H](c1ccc(Cl)cc1)C1CC1.
What is the InChIKey of 1-chloro-4-[(1R)-1-cyclopropyl-2-fluoro-4-[3-(4-fluorophenoxy)phenyl]but-2-enyl]benzene?
The InChIKey is XQBORONAEOLVOI-RUZDIDTESA-N. The full InChI is InChI=1S/C25H21ClF2O/c26-20-9-7-19(8-10-20)25(18-5-6-18)24(28)15-4-17-2-1-3-23(16-17)29-22-13-11-21(27)12-14-22/h1-3,7-16,18,25H,4-6H2/t25-/m1/s1.
What are the key properties of 1-chloro-4-[(1R)-1-cyclopropyl-2-fluoro-4-[3-(4-fluorophenoxy)phenyl]but-2-enyl]benzene?
1-chloro-4-[(1R)-1-cyclopropyl-2-fluoro-4-[3-(4-fluorophenoxy)phenyl]but-2-enyl]benzene has a molecular weight of 410.89 g/mol, XLogP of 7.86, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[(1R)-1-cyclopropyl-2-fluoro-4-[3-(4-fluorophenoxy)phenyl]but-2-enyl]benzene is sourced from PubChem (CID 57096065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).