2-hydroxy-4-methoxy-3-(3-methylbutyl)-6-(4-phenylbuta-1,3-dienyl)benzoic acid

C23H26O4 — CID 123394787

IUPAC2-hydroxy-4-methoxy-3-(3-methylbutyl)-6-(4-phenylbuta-1,3-dienyl)benzoic acid
SMILESCOc1cc(C=CC=Cc2ccccc2)c(C(=O)O)c(O)c1CCC(C)C
InChIInChI=1S/C23H26O4/c1-16(2)13-14-19-20(27-3)15-18(21(22(19)24)23(25)26)12-8-7-11-17-9-5-4-6-10-17/h4-12,15-16,24H,13-14H2,1-3H3,(H,25,26)
InChIKeyXKZGBAIMLPDHJR-UHFFFAOYSA-N
MW366.46 g/mol
LogP5.41
Rot. Bonds8

About 2-hydroxy-4-methoxy-3-(3-methylbutyl)-6-(4-phenylbuta-1,3-dienyl)benzoic acid

2-hydroxy-4-methoxy-3-(3-methylbutyl)-6-(4-phenylbuta-1,3-dienyl)benzoic acid (PubChem CID 123394787) has the molecular formula C23H26O4 and a molecular weight of 366.46 g/mol. Its IUPAC name is 2-hydroxy-4-methoxy-3-(3-methylbutyl)-6-(4-phenylbuta-1,3-dienyl)benzoic acid.

Molecular Properties

Compound Name2-hydroxy-4-methoxy-3-(3-methylbutyl)-6-(4-phenylbuta-1,3-dienyl)benzoic acid
PubChem CID123394787
Molecular FormulaC23H26O4
Molecular Weight366.46 g/mol
Exact Mass366.18
IUPAC Name2-hydroxy-4-methoxy-3-(3-methylbutyl)-6-(4-phenylbuta-1,3-dienyl)benzoic acid
SMILESCOc1cc(C=CC=Cc2ccccc2)c(C(=O)O)c(O)c1CCC(C)C
InChIInChI=1S/C23H26O4/c1-16(2)13-14-19-20(27-3)15-18(21(22(19)24)23(25)26)12-8-7-11-17-9-5-4-6-10-17/h4-12,15-16,24H,13-14H2,1-3H3,(H,25,26)
InChIKeyXKZGBAIMLPDHJR-UHFFFAOYSA-N
XLogP5.41
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.46
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-4-methoxy-3-(3-methylbutyl)-6-(3-phenylprop-1-enyl)benzoic acid
CID 123629568
2-hydroxy-4-methoxy-6-[2-(4-methoxyphenyl)ethenyl]-3-(3-methylbut-3-enyl)benzoic acid
CID 154074948
6-[2-(2,6-dimethoxyphenyl)ethenyl]-2-hydroxy-4-methoxy-3-(3-methylbut-3-enyl)benzoic acid
CID 154074952
2-hydroxy-4-methoxy-3-(3-methylbut-3-enyl)-6-(4-phenylbut-1-enyl)benzoic acid
CID 154074865
4-methoxy-3-(3-methylbut-3-enyl)-2-oxalooxy-6-(2-phenylethenyl)benzoic acid
CID 154076809
calcium 4-methoxy-3-(3-methylbut-2-enyl)-2-oxido-6-[(E)-2-phenylethenyl]benzoate
CID 71509046
2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-(1H-pyrrol-2-yl)ethenyl]benzoic acid
CID 86345146
2-(hydroperoxymethyl)-5-methoxy-6-(3-methylbutyl)-3-(2-phenylethyl)phenol
CID 22986328
methyl 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methoxy-6-[(E)-2-phenylethenyl]benzoate
CID 71626723
2-(2-aminoacetyl)oxy-4-methoxy-3-(3-methylbut-2-enyl)-6-(2-phenylethenyl)benzoic acid
CID 123789950
methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-(4-phenylphenyl)ethenyl]benzoate
CID 86344236
(2E,4E)-5-(4-hydroxy-3,5-dimethoxyphenyl)-1-phenylpenta-2,4-dien-1-one
CID 127042887

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-methoxy-3-(3-methylbutyl)-6-(4-phenylbuta-1,3-dienyl)benzoic acid?
The IUPAC name of 2-hydroxy-4-methoxy-3-(3-methylbutyl)-6-(4-phenylbuta-1,3-dienyl)benzoic acid (CID 123394787) is 2-hydroxy-4-methoxy-3-(3-methylbutyl)-6-(4-phenylbuta-1,3-dienyl)benzoic acid.
What is the SMILES notation for 2-hydroxy-4-methoxy-3-(3-methylbutyl)-6-(4-phenylbuta-1,3-dienyl)benzoic acid?
The canonical SMILES for 2-hydroxy-4-methoxy-3-(3-methylbutyl)-6-(4-phenylbuta-1,3-dienyl)benzoic acid is COc1cc(C=CC=Cc2ccccc2)c(C(=O)O)c(O)c1CCC(C)C.
What is the InChIKey of 2-hydroxy-4-methoxy-3-(3-methylbutyl)-6-(4-phenylbuta-1,3-dienyl)benzoic acid?
The InChIKey is XKZGBAIMLPDHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O4/c1-16(2)13-14-19-20(27-3)15-18(21(22(19)24)23(25)26)12-8-7-11-17-9-5-4-6-10-17/h4-12,15-16,24H,13-14H2,1-3H3,(H,25,26).
What are the key properties of 2-hydroxy-4-methoxy-3-(3-methylbutyl)-6-(4-phenylbuta-1,3-dienyl)benzoic acid?
2-hydroxy-4-methoxy-3-(3-methylbutyl)-6-(4-phenylbuta-1,3-dienyl)benzoic acid has a molecular weight of 366.46 g/mol, XLogP of 5.41, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-methoxy-3-(3-methylbutyl)-6-(4-phenylbuta-1,3-dienyl)benzoic acid is sourced from PubChem (CID 123394787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).