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

C21H31NO — CID 23046350

IUPAC2,6-ditert-butyl-4-[(2,5-dimethyl-1H-pyrrol-3-yl)methyl]phenol
SMILESCc1cc(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c(C)[nH]1
InChIInChI=1S/C21H31NO/c1-13-9-16(14(2)22-13)10-15-11-17(20(3,4)5)19(23)18(12-15)21(6,7)8/h9,11-12,22-23H,10H2,1-8H3
InChIKeyDIFMIUFCPCBEQM-UHFFFAOYSA-N
MW313.49 g/mol
LogP5.52
Rot. Bonds2

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

2,6-ditert-butyl-4-[(2,5-dimethyl-1H-pyrrol-3-yl)methyl]phenol (PubChem CID 23046350) has the molecular formula C21H31NO and a molecular weight of 313.49 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[(2,5-dimethyl-1H-pyrrol-3-yl)methyl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[(2,5-dimethyl-1H-pyrrol-3-yl)methyl]phenol
PubChem CID23046350
Molecular FormulaC21H31NO
Molecular Weight313.49 g/mol
Exact Mass313.24
IUPAC Name2,6-ditert-butyl-4-[(2,5-dimethyl-1H-pyrrol-3-yl)methyl]phenol
SMILESCc1cc(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c(C)[nH]1
InChIInChI=1S/C21H31NO/c1-13-9-16(14(2)22-13)10-15-11-17(20(3,4)5)19(23)18(12-15)21(6,7)8/h9,11-12,22-23H,10H2,1-8H3
InChIKeyDIFMIUFCPCBEQM-UHFFFAOYSA-N
XLogP5.52
TPSA36.02 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.49
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

2-tert-butyl-6-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-methylphenol
CID 3480834
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-ditert-butyl-4-hydroxyphenyl)methyl]benzene-1,2,3-triol
CID 139747892
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-[[4-[2,4-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]anilino]-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenyl]methyl]-2,6-ditert-butylphenol
CID 87990128
2,6-ditert-butyl-4-[(2,4,5-trichloro-1H-pyrrol-3-yl)methyl]phenol
CID 23046417
4-[[3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,4,6-tris(methylamino)phenyl]methyl]-2,6-ditert-butylphenol
CID 174668759
4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]benzene-1,2-diol
CID 5239155
2,6-ditert-butyl-4-[[2-(dimethylamino)phenyl]methyl]phenol
CID 10640840
4-[[3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,4,6-tris(methylsulfonyl)phenyl]methyl]-2,6-ditert-butylphenol
CID 87994100
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 175985841
2,6-ditert-butyl-4-(3-hydroxy-3-methylbutyl)phenol
CID 3430761

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[(2,5-dimethyl-1H-pyrrol-3-yl)methyl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[(2,5-dimethyl-1H-pyrrol-3-yl)methyl]phenol (CID 23046350) is 2,6-ditert-butyl-4-[(2,5-dimethyl-1H-pyrrol-3-yl)methyl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[(2,5-dimethyl-1H-pyrrol-3-yl)methyl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[(2,5-dimethyl-1H-pyrrol-3-yl)methyl]phenol is Cc1cc(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c(C)[nH]1.
What is the InChIKey of 2,6-ditert-butyl-4-[(2,5-dimethyl-1H-pyrrol-3-yl)methyl]phenol?
The InChIKey is DIFMIUFCPCBEQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO/c1-13-9-16(14(2)22-13)10-15-11-17(20(3,4)5)19(23)18(12-15)21(6,7)8/h9,11-12,22-23H,10H2,1-8H3.
What are the key properties of 2,6-ditert-butyl-4-[(2,5-dimethyl-1H-pyrrol-3-yl)methyl]phenol?
2,6-ditert-butyl-4-[(2,5-dimethyl-1H-pyrrol-3-yl)methyl]phenol has a molecular weight of 313.49 g/mol, XLogP of 5.52, 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-[(2,5-dimethyl-1H-pyrrol-3-yl)methyl]phenol is sourced from PubChem (CID 23046350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).