1,1,4,4-tetrakis(3,4-dichlorophenyl)butane-1,4-diol

C28H18Cl8O2 — CID 154188534

IUPAC1,1,4,4-tetrakis(3,4-dichlorophenyl)butane-1,4-diol
SMILESOC(CCC(O)(c1ccc(Cl)c(Cl)c1)c1ccc(Cl)c(Cl)c1)(c1ccc(Cl)c(Cl)c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C28H18Cl8O2/c29-19-5-1-15(11-23(19)33)27(37,16-2-6-20(30)24(34)12-16)9-10-28(38,17-3-7-21(31)25(35)13-17)18-4-8-22(32)26(36)14-18/h1-8,11-14,37-38H,9-10H2
InChIKeyBLTWAWYHQFQXPV-UHFFFAOYSA-N
MW670.07 g/mol
LogP10.87
Rot. Bonds7

About 1,1,4,4-tetrakis(3,4-dichlorophenyl)butane-1,4-diol

1,1,4,4-tetrakis(3,4-dichlorophenyl)butane-1,4-diol (PubChem CID 154188534) has the molecular formula C28H18Cl8O2 and a molecular weight of 670.07 g/mol. Its IUPAC name is 1,1,4,4-tetrakis(3,4-dichlorophenyl)butane-1,4-diol.

Molecular Properties

Compound Name1,1,4,4-tetrakis(3,4-dichlorophenyl)butane-1,4-diol
PubChem CID154188534
Molecular FormulaC28H18Cl8O2
Molecular Weight670.07 g/mol
Exact Mass665.88
IUPAC Name1,1,4,4-tetrakis(3,4-dichlorophenyl)butane-1,4-diol
SMILESOC(CCC(O)(c1ccc(Cl)c(Cl)c1)c1ccc(Cl)c(Cl)c1)(c1ccc(Cl)c(Cl)c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C28H18Cl8O2/c29-19-5-1-15(11-23(19)33)27(37,16-2-6-20(30)24(34)12-16)9-10-28(38,17-3-7-21(31)25(35)13-17)18-4-8-22(32)26(36)14-18/h1-8,11-14,37-38H,9-10H2
InChIKeyBLTWAWYHQFQXPV-UHFFFAOYSA-N
XLogP10.87
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.07
LogP ≤ 510.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1,1,4,4-tetrakis(3,4-dichlorophenyl)butane-1,4-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3-diamino-2-(3,4-dichlorophenyl)propan-2-ol
CID 57144234
(2S)-2-(3,4-dichlorophenyl)butan-2-ol
CID 94471655
1,2-dichloro-4-(trichloromethyl)benzene
CID 25608
3-amino-1-(3,4-dichlorophenyl)-1-[4-(1H-pyrazol-4-yl)phenyl]propan-1-ol;ethane
CID 143374058
1-(3,4-dichlorophenyl)-1-(5-fluoro-2-pyridinyl)propan-1-ol
CID 112585922
1-(3,4-dichlorophenyl)-1-(1-methylimidazol-2-yl)pentan-1-ol
CID 11709410
4-(4-bromo-2-methylbutan-2-yl)-1,2-dichlorobenzene
CID 79838104
4-amino-3-(3,4-dichlorophenyl)-3-methylbutan-1-ol
CID 57154824
1-(4-bromophenyl)-1-(3,4-dichlorophenyl)ethanol
CID 55187137
2-(3,4-dichlorophenyl)-2-methylpropan-1-amine
CID 13290303
3-(3,4-dichlorophenyl)-3-methylbutan-2-ol
CID 66740002
4-(1-bromo-2-methylpropan-2-yl)-1,2-dichlorobenzene
CID 82045228

Frequently Asked Questions

What is the IUPAC name of 1,1,4,4-tetrakis(3,4-dichlorophenyl)butane-1,4-diol?
The IUPAC name of 1,1,4,4-tetrakis(3,4-dichlorophenyl)butane-1,4-diol (CID 154188534) is 1,1,4,4-tetrakis(3,4-dichlorophenyl)butane-1,4-diol.
What is the SMILES notation for 1,1,4,4-tetrakis(3,4-dichlorophenyl)butane-1,4-diol?
The canonical SMILES for 1,1,4,4-tetrakis(3,4-dichlorophenyl)butane-1,4-diol is OC(CCC(O)(c1ccc(Cl)c(Cl)c1)c1ccc(Cl)c(Cl)c1)(c1ccc(Cl)c(Cl)c1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1,1,4,4-tetrakis(3,4-dichlorophenyl)butane-1,4-diol?
The InChIKey is BLTWAWYHQFQXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18Cl8O2/c29-19-5-1-15(11-23(19)33)27(37,16-2-6-20(30)24(34)12-16)9-10-28(38,17-3-7-21(31)25(35)13-17)18-4-8-22(32)26(36)14-18/h1-8,11-14,37-38H,9-10H2.
What are the key properties of 1,1,4,4-tetrakis(3,4-dichlorophenyl)butane-1,4-diol?
1,1,4,4-tetrakis(3,4-dichlorophenyl)butane-1,4-diol has a molecular weight of 670.07 g/mol, XLogP of 10.87, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,4,4-tetrakis(3,4-dichlorophenyl)butane-1,4-diol is sourced from PubChem (CID 154188534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).