4-hydroxy-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-6-[(2,4,4-trimethylcyclohexen-1-yl)methoxy]benzoic acid

C25H28O5 — CID 170366809

IUPAC4-hydroxy-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-6-[(2,4,4-trimethylcyclohexen-1-yl)methoxy]benzoic acid
SMILESCC1=C(COc2cc(O)cc(/C=C/c3ccc(O)cc3)c2C(=O)O)CCC(C)(C)C1
InChIInChI=1S/C25H28O5/c1-16-14-25(2,3)11-10-19(16)15-30-22-13-21(27)12-18(23(22)24(28)29)7-4-17-5-8-20(26)9-6-17/h4-9,12-13,26-27H,10-11,14-15H2,1-3H3,(H,28,29)/b7-4+
InChIKeyICOGKUUQQMRNII-QPJJXVBHSA-N
MW408.49 g/mol
LogP5.87
Rot. Bonds6

About 4-hydroxy-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-6-[(2,4,4-trimethylcyclohexen-1-yl)methoxy]benzoic acid

4-hydroxy-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-6-[(2,4,4-trimethylcyclohexen-1-yl)methoxy]benzoic acid (PubChem CID 170366809) has the molecular formula C25H28O5 and a molecular weight of 408.49 g/mol. Its IUPAC name is 4-hydroxy-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-6-[(2,4,4-trimethylcyclohexen-1-yl)methoxy]benzoic acid.

Molecular Properties

Compound Name4-hydroxy-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-6-[(2,4,4-trimethylcyclohexen-1-yl)methoxy]benzoic acid
PubChem CID170366809
Molecular FormulaC25H28O5
Molecular Weight408.49 g/mol
Exact Mass408.19
IUPAC Name4-hydroxy-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-6-[(2,4,4-trimethylcyclohexen-1-yl)methoxy]benzoic acid
SMILESCC1=C(COc2cc(O)cc(/C=C/c3ccc(O)cc3)c2C(=O)O)CCC(C)(C)C1
InChIInChI=1S/C25H28O5/c1-16-14-25(2,3)11-10-19(16)15-30-22-13-21(27)12-18(23(22)24(28)29)7-4-17-5-8-20(26)9-6-17/h4-9,12-13,26-27H,10-11,14-15H2,1-3H3,(H,28,29)/b7-4+
InChIKeyICOGKUUQQMRNII-QPJJXVBHSA-N
XLogP5.87
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.49
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 4-hydroxy-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-6-[(2,4,4-trimethylcyclohexen-1-yl)methoxy]benzoic acid with MolForge

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Related Compounds

2,4-dihydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]benzoic acid
CID 10061771
2,4-dihydroxy-6-(4-hydroxyphenyl)-3-[(2,4,4-trimethylcyclohexen-1-yl)methyl]benzoic acid
CID 170366803
2-[2-(4-hydroxyphenyl)ethenyl]-6-methoxybenzoic acid
CID 162893724
2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2,4,4-trimethylcyclohexen-1-yl)methoxy]chromen-4-one
CID 170366896
ethyl acetate;5-[2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol
CID 175502826
4-aminophenol;4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid
CID 70455133
2-hydroxy-4-methoxy-6-[2-(4-methoxyphenyl)ethenyl]-3-(3-methylbut-3-enyl)benzoic acid
CID 154074948
3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-methylphenol
CID 21024515
acetic acid;5-[2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol;octanethioic S-acid
CID 175188327
4-ethoxy-2-methylbenzene-1,3-dicarboxylic acid;4-(2-phenylethenyl)benzene-1,2-diamine
CID 158485368
3-(4-hydroxy-2-methoxyphenyl)-1-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)prop-2-en-1-one
CID 67189208
4-(2,2-difluoroethoxy)-2-[2-(4-fluorophenyl)ethenyl]-6-hydroxybenzoic acid
CID 175696041

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-6-[(2,4,4-trimethylcyclohexen-1-yl)methoxy]benzoic acid?
The IUPAC name of 4-hydroxy-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-6-[(2,4,4-trimethylcyclohexen-1-yl)methoxy]benzoic acid (CID 170366809) is 4-hydroxy-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-6-[(2,4,4-trimethylcyclohexen-1-yl)methoxy]benzoic acid.
What is the SMILES notation for 4-hydroxy-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-6-[(2,4,4-trimethylcyclohexen-1-yl)methoxy]benzoic acid?
The canonical SMILES for 4-hydroxy-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-6-[(2,4,4-trimethylcyclohexen-1-yl)methoxy]benzoic acid is CC1=C(COc2cc(O)cc(/C=C/c3ccc(O)cc3)c2C(=O)O)CCC(C)(C)C1.
What is the InChIKey of 4-hydroxy-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-6-[(2,4,4-trimethylcyclohexen-1-yl)methoxy]benzoic acid?
The InChIKey is ICOGKUUQQMRNII-QPJJXVBHSA-N. The full InChI is InChI=1S/C25H28O5/c1-16-14-25(2,3)11-10-19(16)15-30-22-13-21(27)12-18(23(22)24(28)29)7-4-17-5-8-20(26)9-6-17/h4-9,12-13,26-27H,10-11,14-15H2,1-3H3,(H,28,29)/b7-4+.
What are the key properties of 4-hydroxy-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-6-[(2,4,4-trimethylcyclohexen-1-yl)methoxy]benzoic acid?
4-hydroxy-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-6-[(2,4,4-trimethylcyclohexen-1-yl)methoxy]benzoic acid has a molecular weight of 408.49 g/mol, XLogP of 5.87, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-6-[(2,4,4-trimethylcyclohexen-1-yl)methoxy]benzoic acid is sourced from PubChem (CID 170366809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).