2-hydroxy-3-[(2-hydroxy-3-oxo-5-propan-2-ylcyclohepta-1,4,6-trien-1-yl)-(4-methylphenyl)methyl]-6-propan-2-ylcyclohepta-2,4,6-trien-1-one

C28H30O4 — CID 13275320

IUPAC2-hydroxy-3-[(2-hydroxy-3-oxo-5-propan-2-ylcyclohepta-1,4,6-trien-1-yl)-(4-methylphenyl)methyl]-6-propan-2-ylcyclohepta-2,4,6-trien-1-one
SMILESCc1ccc(C(c2ccc(C(C)C)cc(=O)c2O)c2ccc(C(C)C)cc(=O)c2O)cc1
InChIInChI=1S/C28H30O4/c1-16(2)20-10-12-22(27(31)24(29)14-20)26(19-8-6-18(5)7-9-19)23-13-11-21(17(3)4)15-25(30)28(23)32/h6-17,26H,1-5H3,(H,29,31)(H,30,32)
InChIKeyFXWXSLDIPGIHJO-UHFFFAOYSA-N
MW430.54 g/mol
LogP5.55
Rot. Bonds5

About 2-hydroxy-3-[(2-hydroxy-3-oxo-5-propan-2-ylcyclohepta-1,4,6-trien-1-yl)-(4-methylphenyl)methyl]-6-propan-2-ylcyclohepta-2,4,6-trien-1-one

2-hydroxy-3-[(2-hydroxy-3-oxo-5-propan-2-ylcyclohepta-1,4,6-trien-1-yl)-(4-methylphenyl)methyl]-6-propan-2-ylcyclohepta-2,4,6-trien-1-one (PubChem CID 13275320) has the molecular formula C28H30O4 and a molecular weight of 430.54 g/mol. Its IUPAC name is 2-hydroxy-3-[(2-hydroxy-3-oxo-5-propan-2-ylcyclohepta-1,4,6-trien-1-yl)-(4-methylphenyl)methyl]-6-propan-2-ylcyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-hydroxy-3-[(2-hydroxy-3-oxo-5-propan-2-ylcyclohepta-1,4,6-trien-1-yl)-(4-methylphenyl)methyl]-6-propan-2-ylcyclohepta-2,4,6-trien-1-one
PubChem CID13275320
Molecular FormulaC28H30O4
Molecular Weight430.54 g/mol
Exact Mass430.21
IUPAC Name2-hydroxy-3-[(2-hydroxy-3-oxo-5-propan-2-ylcyclohepta-1,4,6-trien-1-yl)-(4-methylphenyl)methyl]-6-propan-2-ylcyclohepta-2,4,6-trien-1-one
SMILESCc1ccc(C(c2ccc(C(C)C)cc(=O)c2O)c2ccc(C(C)C)cc(=O)c2O)cc1
InChIInChI=1S/C28H30O4/c1-16(2)20-10-12-22(27(31)24(29)14-20)26(19-8-6-18(5)7-9-19)23-13-11-21(17(3)4)15-25(30)28(23)32/h6-17,26H,1-5H3,(H,29,31)(H,30,32)
InChIKeyFXWXSLDIPGIHJO-UHFFFAOYSA-N
XLogP5.55
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.54
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-hydroxy-3-[(2-hydroxy-3-oxo-5-propan-2-ylcyclohepta-1,4,6-trien-1-yl)-(4-methylphenyl)methyl]-6-propan-2-ylcyclohepta-2,4,6-trien-1-one with MolForge

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Launch Full Analysis

Related Compounds

3-[(4-chlorophenyl)-(2-hydroxy-3-oxo-5-propan-2-ylcyclohepta-1,4,6-trien-1-yl)methyl]-2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one
CID 13275321
2-hydroxy-3-(1-hydroxybutyl)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one
CID 21459942
2-[bis(4-methylphenyl)methyl]-5-methylphenol
CID 21115451
1-methyl-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylphenol;5-methyl-2-propan-2-ylphenol
CID 68551781
tris(1-methyl-4-propan-2-ylbenzene);dihydrochloride
CID 175503400
formic acid;1-methyl-4-propan-2-ylbenzene
CID 145124547
2-[bis(2-hydroxy-5-propan-2-ylphenyl)methyl]-4-propan-2-ylphenol
CID 178165672
2,6-bis[(2-hydroxy-5-propan-2-ylphenyl)-phenylmethyl]-4-propan-2-ylphenol
CID 23156082
3-hydroxy-2-methoxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one
CID 2755140
1-methyl-4-propan-2-ylbenzene;ruthenium;dihydroiodide
CID 175953909
1-methyl-4-propan-2-ylbenzene;ruthenium(3+);triiodide
CID 175881712
1-methyl-4-propan-2-ylbenzene;ruthenium(2+);dichloride
CID 11551268

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[(2-hydroxy-3-oxo-5-propan-2-ylcyclohepta-1,4,6-trien-1-yl)-(4-methylphenyl)methyl]-6-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-hydroxy-3-[(2-hydroxy-3-oxo-5-propan-2-ylcyclohepta-1,4,6-trien-1-yl)-(4-methylphenyl)methyl]-6-propan-2-ylcyclohepta-2,4,6-trien-1-one (CID 13275320) is 2-hydroxy-3-[(2-hydroxy-3-oxo-5-propan-2-ylcyclohepta-1,4,6-trien-1-yl)-(4-methylphenyl)methyl]-6-propan-2-ylcyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-hydroxy-3-[(2-hydroxy-3-oxo-5-propan-2-ylcyclohepta-1,4,6-trien-1-yl)-(4-methylphenyl)methyl]-6-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-hydroxy-3-[(2-hydroxy-3-oxo-5-propan-2-ylcyclohepta-1,4,6-trien-1-yl)-(4-methylphenyl)methyl]-6-propan-2-ylcyclohepta-2,4,6-trien-1-one is Cc1ccc(C(c2ccc(C(C)C)cc(=O)c2O)c2ccc(C(C)C)cc(=O)c2O)cc1.
What is the InChIKey of 2-hydroxy-3-[(2-hydroxy-3-oxo-5-propan-2-ylcyclohepta-1,4,6-trien-1-yl)-(4-methylphenyl)methyl]-6-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The InChIKey is FXWXSLDIPGIHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30O4/c1-16(2)20-10-12-22(27(31)24(29)14-20)26(19-8-6-18(5)7-9-19)23-13-11-21(17(3)4)15-25(30)28(23)32/h6-17,26H,1-5H3,(H,29,31)(H,30,32).
What are the key properties of 2-hydroxy-3-[(2-hydroxy-3-oxo-5-propan-2-ylcyclohepta-1,4,6-trien-1-yl)-(4-methylphenyl)methyl]-6-propan-2-ylcyclohepta-2,4,6-trien-1-one?
2-hydroxy-3-[(2-hydroxy-3-oxo-5-propan-2-ylcyclohepta-1,4,6-trien-1-yl)-(4-methylphenyl)methyl]-6-propan-2-ylcyclohepta-2,4,6-trien-1-one has a molecular weight of 430.54 g/mol, XLogP of 5.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[(2-hydroxy-3-oxo-5-propan-2-ylcyclohepta-1,4,6-trien-1-yl)-(4-methylphenyl)methyl]-6-propan-2-ylcyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 13275320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).