1-chloro-4-[(Z)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylbenzene

C24H21ClF2OS — CID 162623314

IUPAC1-chloro-4-[(Z)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylbenzene
SMILESFC(F)/C(=C/CCc1ccc(OCc2ccccc2)cc1)Sc1ccc(Cl)cc1
InChIInChI=1S/C24H21ClF2OS/c25-20-11-15-22(16-12-20)29-23(24(26)27)8-4-7-18-9-13-21(14-10-18)28-17-19-5-2-1-3-6-19/h1-3,5-6,8-16,24H,4,7,17H2/b23-8-
InChIKeyNMFZNKXVJXDGKM-NYAPKIOYSA-N
MW430.95 g/mol
LogP7.79
Rot. Bonds9

About 1-chloro-4-[(Z)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylbenzene

1-chloro-4-[(Z)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylbenzene (PubChem CID 162623314) has the molecular formula C24H21ClF2OS and a molecular weight of 430.95 g/mol. Its IUPAC name is 1-chloro-4-[(Z)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylbenzene.

Molecular Properties

Compound Name1-chloro-4-[(Z)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylbenzene
PubChem CID162623314
Molecular FormulaC24H21ClF2OS
Molecular Weight430.95 g/mol
Exact Mass430.10
IUPAC Name1-chloro-4-[(Z)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylbenzene
SMILESFC(F)/C(=C/CCc1ccc(OCc2ccccc2)cc1)Sc1ccc(Cl)cc1
InChIInChI=1S/C24H21ClF2OS/c25-20-11-15-22(16-12-20)29-23(24(26)27)8-4-7-18-9-13-21(14-10-18)28-17-19-5-2-1-3-6-19/h1-3,5-6,8-16,24H,4,7,17H2/b23-8-
InChIKeyNMFZNKXVJXDGKM-NYAPKIOYSA-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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[(Z)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylbenzene?
The IUPAC name of 1-chloro-4-[(Z)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylbenzene (CID 162623314) is 1-chloro-4-[(Z)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylbenzene.
What is the SMILES notation for 1-chloro-4-[(Z)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylbenzene?
The canonical SMILES for 1-chloro-4-[(Z)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylbenzene is FC(F)/C(=C/CCc1ccc(OCc2ccccc2)cc1)Sc1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-[(Z)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylbenzene?
The InChIKey is NMFZNKXVJXDGKM-NYAPKIOYSA-N. The full InChI is InChI=1S/C24H21ClF2OS/c25-20-11-15-22(16-12-20)29-23(24(26)27)8-4-7-18-9-13-21(14-10-18)28-17-19-5-2-1-3-6-19/h1-3,5-6,8-16,24H,4,7,17H2/b23-8-.
What are the key properties of 1-chloro-4-[(Z)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylbenzene?
1-chloro-4-[(Z)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-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-[(Z)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylbenzene is sourced from PubChem (CID 162623314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).