1-chloro-4-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanylbenzene

C24H21ClF2OS — CID 162623263

IUPAC1-chloro-4-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanylbenzene
SMILESFC(F)=CC(CCc1ccc(OCc2ccccc2)cc1)Sc1ccc(Cl)cc1
InChIInChI=1S/C24H21ClF2OS/c25-20-9-14-22(15-10-20)29-23(16-24(26)27)13-8-18-6-11-21(12-7-18)28-17-19-4-2-1-3-5-19/h1-7,9-12,14-16,23H,8,13,17H2
InChIKeyXUIGFLKLEPQCPF-UHFFFAOYSA-N
MW430.95 g/mol
LogP7.79
Rot. Bonds9

About 1-chloro-4-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanylbenzene

1-chloro-4-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanylbenzene (PubChem CID 162623263) has the molecular formula C24H21ClF2OS and a molecular weight of 430.95 g/mol. Its IUPAC name is 1-chloro-4-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanylbenzene.

Molecular Properties

Compound Name1-chloro-4-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanylbenzene
PubChem CID162623263
Molecular FormulaC24H21ClF2OS
Molecular Weight430.95 g/mol
Exact Mass430.10
IUPAC Name1-chloro-4-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanylbenzene
SMILESFC(F)=CC(CCc1ccc(OCc2ccccc2)cc1)Sc1ccc(Cl)cc1
InChIInChI=1S/C24H21ClF2OS/c25-20-9-14-22(15-10-20)29-23(16-24(26)27)13-8-18-6-11-21(12-7-18)28-17-19-4-2-1-3-5-19/h1-7,9-12,14-16,23H,8,13,17H2
InChIKeyXUIGFLKLEPQCPF-UHFFFAOYSA-N
XLogP7.79
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.95
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-chloro-4-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanylbenzene with MolForge

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Related Compounds

4-((4-Chlorophenyl)sulfonyl)-5,8-difluorochroman
CID 24875527
1-(4-Benzylphenoxy)-3-(2-chlorophenyl)sulfanylpropan-2-ol
CID 70684290
1-(4-Benzylphenoxy)-3-(4-chlorophenyl)sulfanylpropan-2-ol
CID 70682178
(R)-benzyl(5-(4-(benzyloxy)phenyl)-1,1-difluoropent-1-en-3-yl)sulfane
CID 162623295
(R)-(5-(4-(benzyloxy)phenyl)-1,1-difluoropent-1-en-3-yl)(m-tolyl)sulfane
CID 162623347
S-(4-Chlorophenyl) 3-(4-ethoxyphenyl)-2-propenethioate
CID 678955
1-(4-Chlorophenylthio)methoxy-3-trifluoromethylbenzene
CID 13097729
(R)-(5-(4-(benzyloxy)phenyl)-1,1-difluoropent-1-en-3-yl)(phenethyl)sulfane
CID 162623262
(Z)-(5-(4-(benzyloxy)phenyl)-1,1-difluoropent-2-en-2-yl)(phenethyl)sulfane
CID 162623281
(R)-(5-(4-(benzyloxy)phenyl)-1,1-difluoropent-1-en-3-yl)(4-(tert-butyl)phenyl)sulfane
CID 162623285
(R)-4-((5-(4-(benzyloxy)phenyl)-1,1-difluoropent-1-en-3-yl)thio)phenol
CID 162623305
(Z)-(5-(4-(benzyloxy)phenyl)-1,1-difluoropent-2-en-2-yl)(4-methoxyphenyl)sulfane
CID 162623307

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanylbenzene?
The IUPAC name of 1-chloro-4-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanylbenzene (CID 162623263) is 1-chloro-4-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanylbenzene.
What is the SMILES notation for 1-chloro-4-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanylbenzene?
The canonical SMILES for 1-chloro-4-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanylbenzene is FC(F)=CC(CCc1ccc(OCc2ccccc2)cc1)Sc1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanylbenzene?
The InChIKey is XUIGFLKLEPQCPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF2OS/c25-20-9-14-22(15-10-20)29-23(16-24(26)27)13-8-18-6-11-21(12-7-18)28-17-19-4-2-1-3-5-19/h1-7,9-12,14-16,23H,8,13,17H2.
What are the key properties of 1-chloro-4-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanylbenzene?
1-chloro-4-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanylbenzene has a molecular weight of 430.95 g/mol, XLogP of 7.79, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanylbenzene is sourced from PubChem (CID 162623263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).