2,6-ditert-butyl-4-[3-(1,2,4,5-tetrachloropyrrol-3-yl)propyl]phenol

C21H27Cl4NO — CID 23046468

IUPAC2,6-ditert-butyl-4-[3-(1,2,4,5-tetrachloropyrrol-3-yl)propyl]phenol
SMILESCC(C)(C)c1cc(CCCc2c(Cl)c(Cl)n(Cl)c2Cl)cc(C(C)(C)C)c1O
InChIInChI=1S/C21H27Cl4NO/c1-20(2,3)14-10-12(11-15(17(14)27)21(4,5)6)8-7-9-13-16(22)19(24)26(25)18(13)23/h10-11,27H,7-9H2,1-6H3
InChIKeyPUXQNJWQJDHAKC-UHFFFAOYSA-N
MW451.27 g/mol
LogP7.93
Rot. Bonds4

About 2,6-ditert-butyl-4-[3-(1,2,4,5-tetrachloropyrrol-3-yl)propyl]phenol

2,6-ditert-butyl-4-[3-(1,2,4,5-tetrachloropyrrol-3-yl)propyl]phenol (PubChem CID 23046468) has the molecular formula C21H27Cl4NO and a molecular weight of 451.27 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[3-(1,2,4,5-tetrachloropyrrol-3-yl)propyl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[3-(1,2,4,5-tetrachloropyrrol-3-yl)propyl]phenol
PubChem CID23046468
Molecular FormulaC21H27Cl4NO
Molecular Weight451.27 g/mol
Exact Mass449.08
IUPAC Name2,6-ditert-butyl-4-[3-(1,2,4,5-tetrachloropyrrol-3-yl)propyl]phenol
SMILESCC(C)(C)c1cc(CCCc2c(Cl)c(Cl)n(Cl)c2Cl)cc(C(C)(C)C)c1O
InChIInChI=1S/C21H27Cl4NO/c1-20(2,3)14-10-12(11-15(17(14)27)21(4,5)6)8-7-9-13-16(22)19(24)26(25)18(13)23/h10-11,27H,7-9H2,1-6H3
InChIKeyPUXQNJWQJDHAKC-UHFFFAOYSA-N
XLogP7.93
TPSA25.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.27
LogP ≤ 57.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2,6-ditert-butyl-4-[3-(1,2,4,5-tetrachloropyrrol-3-yl)propyl]phenol 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

4-butyl-2,6-ditert-butylphenol
CID 158079570
4-[3-[3,5-bis[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propyl]-2,4,6-trimethylphenyl]propyl]-2-tert-butyl-6-methylphenol
CID 139646403
4-(4-aminobutyl)-2,6-ditert-butylphenol
CID 10516679
2-tert-butyl-4-[9-(3-tert-butyl-4-hydroxy-5-methylphenyl)nonyl]-6-methylphenol
CID 19003409
4-[3-[4-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]propyl]-2,6-bis(2-methylbutan-2-yl)phenol
CID 54117859
2,6-ditert-butyl-4-pent-4-enylphenol
CID 22463031
2,6-ditert-butyl-4-(3-ethylsulfanylpropyl)phenol
CID 12006674
2,6-ditert-butyl-4-[[2,4,6-tributyl-3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenyl]methyl]phenol
CID 137459723
2,6-ditert-butyl-4-[3-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]hydrazinyl]oxypropyl]phenol
CID 118002642
2,6-ditert-butyl-4-(3-hydroxy-3-methylbutyl)phenol
CID 3430761
2,6-ditert-butyl-4-[[4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,3,5,6-tetramethylphenyl]methyl]phenol
CID 159788549
3-tert-butyl-5-[2-(3-tert-butyl-4,5-dihydroxyphenyl)ethyl]benzene-1,2-diol
CID 102013342

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[3-(1,2,4,5-tetrachloropyrrol-3-yl)propyl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[3-(1,2,4,5-tetrachloropyrrol-3-yl)propyl]phenol (CID 23046468) is 2,6-ditert-butyl-4-[3-(1,2,4,5-tetrachloropyrrol-3-yl)propyl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[3-(1,2,4,5-tetrachloropyrrol-3-yl)propyl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[3-(1,2,4,5-tetrachloropyrrol-3-yl)propyl]phenol is CC(C)(C)c1cc(CCCc2c(Cl)c(Cl)n(Cl)c2Cl)cc(C(C)(C)C)c1O.
What is the InChIKey of 2,6-ditert-butyl-4-[3-(1,2,4,5-tetrachloropyrrol-3-yl)propyl]phenol?
The InChIKey is PUXQNJWQJDHAKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27Cl4NO/c1-20(2,3)14-10-12(11-15(17(14)27)21(4,5)6)8-7-9-13-16(22)19(24)26(25)18(13)23/h10-11,27H,7-9H2,1-6H3.
What are the key properties of 2,6-ditert-butyl-4-[3-(1,2,4,5-tetrachloropyrrol-3-yl)propyl]phenol?
2,6-ditert-butyl-4-[3-(1,2,4,5-tetrachloropyrrol-3-yl)propyl]phenol has a molecular weight of 451.27 g/mol, XLogP of 7.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[3-(1,2,4,5-tetrachloropyrrol-3-yl)propyl]phenol is sourced from PubChem (CID 23046468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).