2,6-ditert-butyl-4-[(2,4,5-trichloro-1H-pyrrol-3-yl)methyl]phenol

C19H24Cl3NO — CID 23046417

IUPAC2,6-ditert-butyl-4-[(2,4,5-trichloro-1H-pyrrol-3-yl)methyl]phenol
SMILESCC(C)(C)c1cc(Cc2c(Cl)[nH]c(Cl)c2Cl)cc(C(C)(C)C)c1O
InChIInChI=1S/C19H24Cl3NO/c1-18(2,3)12-8-10(9-13(15(12)24)19(4,5)6)7-11-14(20)17(22)23-16(11)21/h8-9,23-24H,7H2,1-6H3
InChIKeyJEHIVTRGANMSCV-UHFFFAOYSA-N
MW388.77 g/mol
LogP6.87
Rot. Bonds2

About 2,6-ditert-butyl-4-[(2,4,5-trichloro-1H-pyrrol-3-yl)methyl]phenol

2,6-ditert-butyl-4-[(2,4,5-trichloro-1H-pyrrol-3-yl)methyl]phenol (PubChem CID 23046417) has the molecular formula C19H24Cl3NO and a molecular weight of 388.77 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[(2,4,5-trichloro-1H-pyrrol-3-yl)methyl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[(2,4,5-trichloro-1H-pyrrol-3-yl)methyl]phenol
PubChem CID23046417
Molecular FormulaC19H24Cl3NO
Molecular Weight388.77 g/mol
Exact Mass387.09
IUPAC Name2,6-ditert-butyl-4-[(2,4,5-trichloro-1H-pyrrol-3-yl)methyl]phenol
SMILESCC(C)(C)c1cc(Cc2c(Cl)[nH]c(Cl)c2Cl)cc(C(C)(C)C)c1O
InChIInChI=1S/C19H24Cl3NO/c1-18(2,3)12-8-10(9-13(15(12)24)19(4,5)6)7-11-14(20)17(22)23-16(11)21/h8-9,23-24H,7H2,1-6H3
InChIKeyJEHIVTRGANMSCV-UHFFFAOYSA-N
XLogP6.87
TPSA36.02 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.77
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

2,6-ditert-butyl-4-[[4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,3,5,6-tetramethylphenyl]methyl]phenol
CID 159788549
4-[[3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,4,6-tris(methylamino)phenyl]methyl]-2,6-ditert-butylphenol
CID 174668759
2,6-ditert-butyl-4-[(2,5-dimethyl-1H-pyrrol-3-yl)methyl]phenol
CID 23046350
2,6-ditert-butyl-4-[[2,4,6-tributyl-3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenyl]methyl]phenol
CID 137459723
4-[[3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,4,6-tris(methylsulfonyl)phenyl]methyl]-2,6-ditert-butylphenol
CID 87994100
3-chloroprop-1-ene;2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenol
CID 90659435
4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]benzene-1,2-diol
CID 5239155
2,6-ditert-butyl-4-(3-hydroxy-3-methylbutyl)phenol
CID 3430761
4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]benzene-1,2,3-triol
CID 139747892
2-tert-butyl-6-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-methylphenol
CID 3480834
2,6-ditert-butyl-4-[(2-sulfanylnaphthalen-1-yl)methyl]phenol
CID 19776189
2,6-ditert-butyl-4-[3-(1,2,4,5-tetrachloropyrrol-3-yl)propyl]phenol
CID 23046468

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[(2,4,5-trichloro-1H-pyrrol-3-yl)methyl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[(2,4,5-trichloro-1H-pyrrol-3-yl)methyl]phenol (CID 23046417) is 2,6-ditert-butyl-4-[(2,4,5-trichloro-1H-pyrrol-3-yl)methyl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[(2,4,5-trichloro-1H-pyrrol-3-yl)methyl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[(2,4,5-trichloro-1H-pyrrol-3-yl)methyl]phenol is CC(C)(C)c1cc(Cc2c(Cl)[nH]c(Cl)c2Cl)cc(C(C)(C)C)c1O.
What is the InChIKey of 2,6-ditert-butyl-4-[(2,4,5-trichloro-1H-pyrrol-3-yl)methyl]phenol?
The InChIKey is JEHIVTRGANMSCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24Cl3NO/c1-18(2,3)12-8-10(9-13(15(12)24)19(4,5)6)7-11-14(20)17(22)23-16(11)21/h8-9,23-24H,7H2,1-6H3.
What are the key properties of 2,6-ditert-butyl-4-[(2,4,5-trichloro-1H-pyrrol-3-yl)methyl]phenol?
2,6-ditert-butyl-4-[(2,4,5-trichloro-1H-pyrrol-3-yl)methyl]phenol has a molecular weight of 388.77 g/mol, XLogP of 6.87, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[(2,4,5-trichloro-1H-pyrrol-3-yl)methyl]phenol is sourced from PubChem (CID 23046417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).