(1Z)-1-chloro-1-[4-[4-[(1Z)-1-chloro-3-hydroxyhexa-1,5-dienyl]phenyl]sulfanylphenyl]hexa-1,5-dien-3-ol

C24H24Cl2O2S — CID 10884804

IUPAC(1Z)-1-chloro-1-[4-[4-[(1Z)-1-chloro-3-hydroxyhexa-1,5-dienyl]phenyl]sulfanylphenyl]hexa-1,5-dien-3-ol
SMILESC=CCC(O)/C=C(\Cl)c1ccc(Sc2ccc(/C(Cl)=C/C(O)CC=C)cc2)cc1
InChIInChI=1S/C24H24Cl2O2S/c1-3-5-19(27)15-23(25)17-7-11-21(12-8-17)29-22-13-9-18(10-14-22)24(26)16-20(28)6-4-2/h3-4,7-16,19-20,27-28H,1-2,5-6H2/b23-15-,24-16-
InChIKeyZWPRKLIOBBZEPI-MPKYGIEOSA-N
MW447.43 g/mol
LogP6.87
Rot. Bonds10

About (1Z)-1-chloro-1-[4-[4-[(1Z)-1-chloro-3-hydroxyhexa-1,5-dienyl]phenyl]sulfanylphenyl]hexa-1,5-dien-3-ol

(1Z)-1-chloro-1-[4-[4-[(1Z)-1-chloro-3-hydroxyhexa-1,5-dienyl]phenyl]sulfanylphenyl]hexa-1,5-dien-3-ol (PubChem CID 10884804) has the molecular formula C24H24Cl2O2S and a molecular weight of 447.43 g/mol. Its IUPAC name is (1Z)-1-chloro-1-[4-[4-[(1Z)-1-chloro-3-hydroxyhexa-1,5-dienyl]phenyl]sulfanylphenyl]hexa-1,5-dien-3-ol.

Molecular Properties

Compound Name(1Z)-1-chloro-1-[4-[4-[(1Z)-1-chloro-3-hydroxyhexa-1,5-dienyl]phenyl]sulfanylphenyl]hexa-1,5-dien-3-ol
PubChem CID10884804
Molecular FormulaC24H24Cl2O2S
Molecular Weight447.43 g/mol
Exact Mass446.09
IUPAC Name(1Z)-1-chloro-1-[4-[4-[(1Z)-1-chloro-3-hydroxyhexa-1,5-dienyl]phenyl]sulfanylphenyl]hexa-1,5-dien-3-ol
SMILESC=CCC(O)/C=C(\Cl)c1ccc(Sc2ccc(/C(Cl)=C/C(O)CC=C)cc2)cc1
InChIInChI=1S/C24H24Cl2O2S/c1-3-5-19(27)15-23(25)17-7-11-21(12-8-17)29-22-13-9-18(10-14-22)24(26)16-20(28)6-4-2/h3-4,7-16,19-20,27-28H,1-2,5-6H2/b23-15-,24-16-
InChIKeyZWPRKLIOBBZEPI-MPKYGIEOSA-N
XLogP6.87
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.43
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1Z)-1-chloro-1-[4-[4-[(1Z)-1-chloro-3-hydroxyhexa-1,5-dienyl]phenyl]sulfanylphenyl]hexa-1,5-dien-3-ol?
The IUPAC name of (1Z)-1-chloro-1-[4-[4-[(1Z)-1-chloro-3-hydroxyhexa-1,5-dienyl]phenyl]sulfanylphenyl]hexa-1,5-dien-3-ol (CID 10884804) is (1Z)-1-chloro-1-[4-[4-[(1Z)-1-chloro-3-hydroxyhexa-1,5-dienyl]phenyl]sulfanylphenyl]hexa-1,5-dien-3-ol.
What is the SMILES notation for (1Z)-1-chloro-1-[4-[4-[(1Z)-1-chloro-3-hydroxyhexa-1,5-dienyl]phenyl]sulfanylphenyl]hexa-1,5-dien-3-ol?
The canonical SMILES for (1Z)-1-chloro-1-[4-[4-[(1Z)-1-chloro-3-hydroxyhexa-1,5-dienyl]phenyl]sulfanylphenyl]hexa-1,5-dien-3-ol is C=CCC(O)/C=C(\Cl)c1ccc(Sc2ccc(/C(Cl)=C/C(O)CC=C)cc2)cc1.
What is the InChIKey of (1Z)-1-chloro-1-[4-[4-[(1Z)-1-chloro-3-hydroxyhexa-1,5-dienyl]phenyl]sulfanylphenyl]hexa-1,5-dien-3-ol?
The InChIKey is ZWPRKLIOBBZEPI-MPKYGIEOSA-N. The full InChI is InChI=1S/C24H24Cl2O2S/c1-3-5-19(27)15-23(25)17-7-11-21(12-8-17)29-22-13-9-18(10-14-22)24(26)16-20(28)6-4-2/h3-4,7-16,19-20,27-28H,1-2,5-6H2/b23-15-,24-16-.
What are the key properties of (1Z)-1-chloro-1-[4-[4-[(1Z)-1-chloro-3-hydroxyhexa-1,5-dienyl]phenyl]sulfanylphenyl]hexa-1,5-dien-3-ol?
(1Z)-1-chloro-1-[4-[4-[(1Z)-1-chloro-3-hydroxyhexa-1,5-dienyl]phenyl]sulfanylphenyl]hexa-1,5-dien-3-ol has a molecular weight of 447.43 g/mol, XLogP of 6.87, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-chloro-1-[4-[4-[(1Z)-1-chloro-3-hydroxyhexa-1,5-dienyl]phenyl]sulfanylphenyl]hexa-1,5-dien-3-ol is sourced from PubChem (CID 10884804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).