4-[1,1-bis(4-hydroxy-2,3-dimethylphenyl)propyl]-2,3-dimethylphenol

C27H32O3 — CID 154084421

IUPAC4-[1,1-bis(4-hydroxy-2,3-dimethylphenyl)propyl]-2,3-dimethylphenol
SMILESCCC(c1ccc(O)c(C)c1C)(c1ccc(O)c(C)c1C)c1ccc(O)c(C)c1C
InChIInChI=1S/C27H32O3/c1-8-27(21-9-12-24(28)18(5)15(21)2,22-10-13-25(29)19(6)16(22)3)23-11-14-26(30)20(7)17(23)4/h9-14,28-30H,8H2,1-7H3
InChIKeyNJXIRJUVKLQFQY-UHFFFAOYSA-N
MW404.55 g/mol
LogP6.40
Rot. Bonds4

About 4-[1,1-bis(4-hydroxy-2,3-dimethylphenyl)propyl]-2,3-dimethylphenol

4-[1,1-bis(4-hydroxy-2,3-dimethylphenyl)propyl]-2,3-dimethylphenol (PubChem CID 154084421) has the molecular formula C27H32O3 and a molecular weight of 404.55 g/mol. Its IUPAC name is 4-[1,1-bis(4-hydroxy-2,3-dimethylphenyl)propyl]-2,3-dimethylphenol.

Molecular Properties

Compound Name4-[1,1-bis(4-hydroxy-2,3-dimethylphenyl)propyl]-2,3-dimethylphenol
PubChem CID154084421
Molecular FormulaC27H32O3
Molecular Weight404.55 g/mol
Exact Mass404.24
IUPAC Name4-[1,1-bis(4-hydroxy-2,3-dimethylphenyl)propyl]-2,3-dimethylphenol
SMILESCCC(c1ccc(O)c(C)c1C)(c1ccc(O)c(C)c1C)c1ccc(O)c(C)c1C
InChIInChI=1S/C27H32O3/c1-8-27(21-9-12-24(28)18(5)15(21)2,22-10-13-25(29)19(6)16(22)3)23-11-14-26(30)20(7)17(23)4/h9-14,28-30H,8H2,1-7H3
InChIKeyNJXIRJUVKLQFQY-UHFFFAOYSA-N
XLogP6.40
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.55
LogP ≤ 56.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

2,3-dimethylbenzene-1,4-diol;hydrate
CID 172699169
ethanol;2,3,4-trimethylphenol
CID 162191958
4-[3-(2,3,4-trihydroxyphenyl)pentan-3-yl]benzene-1,2,3-triol
CID 22448286
4-(2-aminopropan-2-yl)-2-methylbenzene-1,3-diol
CID 117278740
4-tert-butyl-2-[(3-tert-butyl-6-hydroxy-2-methylphenyl)methyl]-3-methylphenol
CID 141209044
4-tert-butyl-3-methylbenzene-1,2-diol
CID 21136547
2-methylbenzene-1,3-diol
CID 139200813
4-[(E)-2-(4-hydroxy-2,3-dimethylphenyl)ethenyl]-2,3-dimethylphenol
CID 19890115
4-(2-bromoethyl)-2,3-dimethylphenol
CID 171479549
4-(2-hydroxypropyl)-2,3-dimethylphenol
CID 117278408
2-methyl-3-octylbenzene-1,4-diol
CID 67742656
2,3-diethyl-4-(trifluoromethyl)phenol
CID 150673700

Frequently Asked Questions

What is the IUPAC name of 4-[1,1-bis(4-hydroxy-2,3-dimethylphenyl)propyl]-2,3-dimethylphenol?
The IUPAC name of 4-[1,1-bis(4-hydroxy-2,3-dimethylphenyl)propyl]-2,3-dimethylphenol (CID 154084421) is 4-[1,1-bis(4-hydroxy-2,3-dimethylphenyl)propyl]-2,3-dimethylphenol.
What is the SMILES notation for 4-[1,1-bis(4-hydroxy-2,3-dimethylphenyl)propyl]-2,3-dimethylphenol?
The canonical SMILES for 4-[1,1-bis(4-hydroxy-2,3-dimethylphenyl)propyl]-2,3-dimethylphenol is CCC(c1ccc(O)c(C)c1C)(c1ccc(O)c(C)c1C)c1ccc(O)c(C)c1C.
What is the InChIKey of 4-[1,1-bis(4-hydroxy-2,3-dimethylphenyl)propyl]-2,3-dimethylphenol?
The InChIKey is NJXIRJUVKLQFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32O3/c1-8-27(21-9-12-24(28)18(5)15(21)2,22-10-13-25(29)19(6)16(22)3)23-11-14-26(30)20(7)17(23)4/h9-14,28-30H,8H2,1-7H3.
What are the key properties of 4-[1,1-bis(4-hydroxy-2,3-dimethylphenyl)propyl]-2,3-dimethylphenol?
4-[1,1-bis(4-hydroxy-2,3-dimethylphenyl)propyl]-2,3-dimethylphenol has a molecular weight of 404.55 g/mol, XLogP of 6.40, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,1-bis(4-hydroxy-2,3-dimethylphenyl)propyl]-2,3-dimethylphenol is sourced from PubChem (CID 154084421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).