Thymolphthalein

C28H30O4 — CID 31316

IUPAC3,3-bis(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-2-benzofuran-1-one
SMILESCC1=CC(=C(C=C1C2(C3=CC=CC=C3C(=O)O2)C4=CC(=C(C=C4C)O)C(C)C)C(C)C)O
InChIInChI=1S/C28H30O4/c1-15(2)20-13-23(17(5)11-25(20)29)28(22-10-8-7-9-19(22)27(31)32-28)24-14-21(16(3)4)26(30)12-18(24)6/h7-16,29-30H,1-6H3
InChIKeyLDKDGDIWEUUXSH-UHFFFAOYSA-N
MW430.50 g/mol
LogP6.80
Rot. Bonds4

About Thymolphthalein

Thymolphthalein (PubChem CID 31316) has the molecular formula C28H30O4 and a molecular weight of 430.50 g/mol. Its IUPAC name is 3,3-bis(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-2-benzofuran-1-one.

Molecular Properties

Compound NameThymolphthalein
PubChem CID31316
Molecular FormulaC28H30O4
Molecular Weight430.50 g/mol
Exact Mass430.21
IUPAC Name3,3-bis(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-2-benzofuran-1-one
SMILESCC1=CC(=C(C=C1C2(C3=CC=CC=C3C(=O)O2)C4=CC(=C(C=C4C)O)C(C)C)C(C)C)O
InChIInChI=1S/C28H30O4/c1-15(2)20-13-23(17(5)11-25(20)29)28(22-10-8-7-9-19(22)27(31)32-28)24-14-21(16(3)4)26(30)12-18(24)6/h7-16,29-30H,1-6H3
InChIKeyLDKDGDIWEUUXSH-UHFFFAOYSA-N
XLogP6.80
TPSA66.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity636

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.50
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Phenolphthalein
CID 4764
Cresolphthalein
CID 68995
Iodophthalein
CID 67846
3-((Acetyloxy)methyl)-1,8-dihydroxy-9,10-anthracenedione
CID 10425624
6-Carboxyfluorescein
CID 76806
alpha-Naphtholphthalein
CID 68993
Butanoic acid, 1,1'-((3-oxo-1(3H)-isobenzofuranylidene)di-4,1-phenylene) ester
CID 98158
4-tert-Butyl-2-(5-tert-butyl-2-oxo-3H-benzofuran-3-yl)phenyl-3,5-di-tert-butyl-4-hydroxybenzoate
CID 72942006
5-((2E)-3,7-Dimethyl-5-oxo-2,6-octadien-1-yl)-4-hydroxy-6-methoxy-1(3H)-isobenzofuranone
CID 11782478
3,3-Bis(4-hydroxyphenyl)-1(3H)-isobenzofuranone tetraiodo deriv.
CID 207344
Eleutherol
CID 120697
5-Carboxyfluorescein Diacetate
CID 133314

Frequently Asked Questions

What is the IUPAC name of Thymolphthalein?
The IUPAC name of Thymolphthalein (CID 31316) is 3,3-bis(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-2-benzofuran-1-one.
What is the SMILES notation for Thymolphthalein?
The canonical SMILES for Thymolphthalein is CC1=CC(=C(C=C1C2(C3=CC=CC=C3C(=O)O2)C4=CC(=C(C=C4C)O)C(C)C)C(C)C)O.
What is the InChIKey of Thymolphthalein?
The InChIKey is LDKDGDIWEUUXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30O4/c1-15(2)20-13-23(17(5)11-25(20)29)28(22-10-8-7-9-19(22)27(31)32-28)24-14-21(16(3)4)26(30)12-18(24)6/h7-16,29-30H,1-6H3.
What are the key properties of Thymolphthalein?
Thymolphthalein has a molecular weight of 430.50 g/mol, XLogP of 6.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Thymolphthalein is sourced from PubChem (CID 31316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).