2-chloro-1-[[3-[[3-[(2-chloro-4-fluorophenyl)methoxy]phenyl]disulfanyl]phenoxy]methyl]-4-fluorobenzene

C26H18Cl2F2O2S2 — CID 155776367

IUPAC2-chloro-1-[[3-[[3-[(2-chloro-4-fluorophenyl)methoxy]phenyl]disulfanyl]phenoxy]methyl]-4-fluorobenzene
SMILESFc1ccc(COc2cccc(SSc3cccc(OCc4ccc(F)cc4Cl)c3)c2)c(Cl)c1
InChIInChI=1S/C26H18Cl2F2O2S2/c27-25-11-19(29)9-7-17(25)15-31-21-3-1-5-23(13-21)33-34-24-6-2-4-22(14-24)32-16-18-8-10-20(30)12-26(18)28/h1-14H,15-16H2
InChIKeyOQHRSEJHHPVBEA-UHFFFAOYSA-N
MW535.46 g/mol
LogP9.23
Rot. Bonds9

About 2-chloro-1-[[3-[[3-[(2-chloro-4-fluorophenyl)methoxy]phenyl]disulfanyl]phenoxy]methyl]-4-fluorobenzene

2-chloro-1-[[3-[[3-[(2-chloro-4-fluorophenyl)methoxy]phenyl]disulfanyl]phenoxy]methyl]-4-fluorobenzene (PubChem CID 155776367) has the molecular formula C26H18Cl2F2O2S2 and a molecular weight of 535.46 g/mol. Its IUPAC name is 2-chloro-1-[[3-[[3-[(2-chloro-4-fluorophenyl)methoxy]phenyl]disulfanyl]phenoxy]methyl]-4-fluorobenzene.

Molecular Properties

Compound Name2-chloro-1-[[3-[[3-[(2-chloro-4-fluorophenyl)methoxy]phenyl]disulfanyl]phenoxy]methyl]-4-fluorobenzene
PubChem CID155776367
Molecular FormulaC26H18Cl2F2O2S2
Molecular Weight535.46 g/mol
Exact Mass534.01
IUPAC Name2-chloro-1-[[3-[[3-[(2-chloro-4-fluorophenyl)methoxy]phenyl]disulfanyl]phenoxy]methyl]-4-fluorobenzene
SMILESFc1ccc(COc2cccc(SSc3cccc(OCc4ccc(F)cc4Cl)c3)c2)c(Cl)c1
InChIInChI=1S/C26H18Cl2F2O2S2/c27-25-11-19(29)9-7-17(25)15-31-21-3-1-5-23(13-21)33-34-24-6-2-4-22(14-24)32-16-18-8-10-20(30)12-26(18)28/h1-14H,15-16H2
InChIKeyOQHRSEJHHPVBEA-UHFFFAOYSA-N
XLogP9.23
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.46
LogP ≤ 59.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[(2-chloro-4-fluorophenyl)methoxy]phenyl]prop-2-yn-1-amine
CID 60801179
2-chloro-4-fluoro-1-[(4-methoxyphenoxy)methyl]benzene
CID 112788881
2-chloro-1-[(4-ethylphenoxy)methyl]-4-fluorobenzene
CID 60627358
1-[[4-(bromomethyl)phenoxy]methyl]-2-chloro-4-fluorobenzene
CID 43141547
2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]benzonitrile
CID 102724027
3-chloro-4-[(3-fluorophenoxy)methyl]benzenecarbothioamide
CID 102666491
2-[(3-chlorophenoxy)methyl]-1,4-difluorobenzene
CID 60975597
2-bromo-5-[(2-chloro-4-fluorophenyl)methoxy]pyridine
CID 103695197
5-[(2-chloro-4-fluorophenyl)methoxy]-2,3-dihydroinden-1-one
CID 107684090
3-chloro-4-[(3-hydroxyphenoxy)methyl]phenol
CID 117219618
2-[[3-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylamino]propanoic acid
CID 66528196
1-(bromomethyl)-2-[(2-chloro-4-fluorophenyl)methoxy]-3-fluorobenzene
CID 112614047

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[[3-[[3-[(2-chloro-4-fluorophenyl)methoxy]phenyl]disulfanyl]phenoxy]methyl]-4-fluorobenzene?
The IUPAC name of 2-chloro-1-[[3-[[3-[(2-chloro-4-fluorophenyl)methoxy]phenyl]disulfanyl]phenoxy]methyl]-4-fluorobenzene (CID 155776367) is 2-chloro-1-[[3-[[3-[(2-chloro-4-fluorophenyl)methoxy]phenyl]disulfanyl]phenoxy]methyl]-4-fluorobenzene.
What is the SMILES notation for 2-chloro-1-[[3-[[3-[(2-chloro-4-fluorophenyl)methoxy]phenyl]disulfanyl]phenoxy]methyl]-4-fluorobenzene?
The canonical SMILES for 2-chloro-1-[[3-[[3-[(2-chloro-4-fluorophenyl)methoxy]phenyl]disulfanyl]phenoxy]methyl]-4-fluorobenzene is Fc1ccc(COc2cccc(SSc3cccc(OCc4ccc(F)cc4Cl)c3)c2)c(Cl)c1.
What is the InChIKey of 2-chloro-1-[[3-[[3-[(2-chloro-4-fluorophenyl)methoxy]phenyl]disulfanyl]phenoxy]methyl]-4-fluorobenzene?
The InChIKey is OQHRSEJHHPVBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18Cl2F2O2S2/c27-25-11-19(29)9-7-17(25)15-31-21-3-1-5-23(13-21)33-34-24-6-2-4-22(14-24)32-16-18-8-10-20(30)12-26(18)28/h1-14H,15-16H2.
What are the key properties of 2-chloro-1-[[3-[[3-[(2-chloro-4-fluorophenyl)methoxy]phenyl]disulfanyl]phenoxy]methyl]-4-fluorobenzene?
2-chloro-1-[[3-[[3-[(2-chloro-4-fluorophenyl)methoxy]phenyl]disulfanyl]phenoxy]methyl]-4-fluorobenzene has a molecular weight of 535.46 g/mol, XLogP of 9.23, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[[3-[[3-[(2-chloro-4-fluorophenyl)methoxy]phenyl]disulfanyl]phenoxy]methyl]-4-fluorobenzene is sourced from PubChem (CID 155776367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).