2-hydroxy-4-methoxy-3-(3-methylbutyl)-6-(3-phenylprop-1-enyl)benzoic acid

C22H26O4 — CID 123629568

IUPAC2-hydroxy-4-methoxy-3-(3-methylbutyl)-6-(3-phenylprop-1-enyl)benzoic acid
SMILESCOc1cc(C=CCc2ccccc2)c(C(=O)O)c(O)c1CCC(C)C
InChIInChI=1S/C22H26O4/c1-15(2)12-13-18-19(26-3)14-17(20(21(18)23)22(24)25)11-7-10-16-8-5-4-6-9-16/h4-9,11,14-15,23H,10,12-13H2,1-3H3,(H,24,25)
InChIKeyZQQIFUMTURCREO-UHFFFAOYSA-N
MW354.45 g/mol
LogP4.94
Rot. Bonds8

About 2-hydroxy-4-methoxy-3-(3-methylbutyl)-6-(3-phenylprop-1-enyl)benzoic acid

2-hydroxy-4-methoxy-3-(3-methylbutyl)-6-(3-phenylprop-1-enyl)benzoic acid (PubChem CID 123629568) has the molecular formula C22H26O4 and a molecular weight of 354.45 g/mol. Its IUPAC name is 2-hydroxy-4-methoxy-3-(3-methylbutyl)-6-(3-phenylprop-1-enyl)benzoic acid.

Molecular Properties

Compound Name2-hydroxy-4-methoxy-3-(3-methylbutyl)-6-(3-phenylprop-1-enyl)benzoic acid
PubChem CID123629568
Molecular FormulaC22H26O4
Molecular Weight354.45 g/mol
Exact Mass354.18
IUPAC Name2-hydroxy-4-methoxy-3-(3-methylbutyl)-6-(3-phenylprop-1-enyl)benzoic acid
SMILESCOc1cc(C=CCc2ccccc2)c(C(=O)O)c(O)c1CCC(C)C
InChIInChI=1S/C22H26O4/c1-15(2)12-13-18-19(26-3)14-17(20(21(18)23)22(24)25)11-7-10-16-8-5-4-6-9-16/h4-9,11,14-15,23H,10,12-13H2,1-3H3,(H,24,25)
InChIKeyZQQIFUMTURCREO-UHFFFAOYSA-N
XLogP4.94
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-hydroxy-4-methoxy-3-(3-methylbutyl)-6-(4-phenylbuta-1,3-dienyl)benzoic acid
CID 123394787
2-hydroxy-4-methoxy-3-(3-methylbut-3-enyl)-6-(4-phenylbut-1-enyl)benzoic acid
CID 154074865
6-[2-(2,6-dimethoxyphenyl)ethenyl]-2-hydroxy-4-methoxy-3-(3-methylbut-3-enyl)benzoic acid
CID 154074952
2-(hydroperoxymethyl)-5-methoxy-6-(3-methylbutyl)-3-(2-phenylethyl)phenol
CID 22986328
2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-(1H-pyrrol-2-yl)ethenyl]benzoic acid
CID 86345146
2-hydroxy-4-methoxy-6-[2-(4-methoxyphenyl)ethenyl]-3-(3-methylbut-3-enyl)benzoic acid
CID 154074948
(E)-1-(2,4-dihydroxy-6-methoxyphenyl)-4-phenylbut-2-en-1-one
CID 46224960
3-methoxy-4-(3-phenylprop-1-enyl)benzene-1,2-diol
CID 163025154
3-methoxy-2-(3-methylbutyl)phenol
CID 141105088
methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-(2-phenylethyl)benzoate
CID 71627005
1-(4-methoxy-3-phenylmethoxyphenyl)-4-methylpentan-1-one
CID 19049285
benzyl 2-hydroxy-6-(2-methoxyphenyl)-3-[(E)-3-(2-methoxyphenyl)prop-2-enyl]benzoate
CID 138973937

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-methoxy-3-(3-methylbutyl)-6-(3-phenylprop-1-enyl)benzoic acid?
The IUPAC name of 2-hydroxy-4-methoxy-3-(3-methylbutyl)-6-(3-phenylprop-1-enyl)benzoic acid (CID 123629568) is 2-hydroxy-4-methoxy-3-(3-methylbutyl)-6-(3-phenylprop-1-enyl)benzoic acid.
What is the SMILES notation for 2-hydroxy-4-methoxy-3-(3-methylbutyl)-6-(3-phenylprop-1-enyl)benzoic acid?
The canonical SMILES for 2-hydroxy-4-methoxy-3-(3-methylbutyl)-6-(3-phenylprop-1-enyl)benzoic acid is COc1cc(C=CCc2ccccc2)c(C(=O)O)c(O)c1CCC(C)C.
What is the InChIKey of 2-hydroxy-4-methoxy-3-(3-methylbutyl)-6-(3-phenylprop-1-enyl)benzoic acid?
The InChIKey is ZQQIFUMTURCREO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O4/c1-15(2)12-13-18-19(26-3)14-17(20(21(18)23)22(24)25)11-7-10-16-8-5-4-6-9-16/h4-9,11,14-15,23H,10,12-13H2,1-3H3,(H,24,25).
What are the key properties of 2-hydroxy-4-methoxy-3-(3-methylbutyl)-6-(3-phenylprop-1-enyl)benzoic acid?
2-hydroxy-4-methoxy-3-(3-methylbutyl)-6-(3-phenylprop-1-enyl)benzoic acid has a molecular weight of 354.45 g/mol, XLogP of 4.94, 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-(3-phenylprop-1-enyl)benzoic acid is sourced from PubChem (CID 123629568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).