2-hydroxy-4-methoxy-3-(3-methylbut-3-enyl)-6-(4-phenylbut-1-enyl)benzoic acid

C23H26O4 — CID 154074865

IUPAC2-hydroxy-4-methoxy-3-(3-methylbut-3-enyl)-6-(4-phenylbut-1-enyl)benzoic acid
SMILESC=C(C)CCc1c(OC)cc(C=CCCc2ccccc2)c(C(=O)O)c1O
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/h4-6,8-10,12,15,24H,1,7,11,13-14H2,2-3H3,(H,25,26)
InChIKeySQCHHYRIOXBTEY-UHFFFAOYSA-N
MW366.46 g/mol
LogP5.25
Rot. Bonds9

About 2-hydroxy-4-methoxy-3-(3-methylbut-3-enyl)-6-(4-phenylbut-1-enyl)benzoic acid

2-hydroxy-4-methoxy-3-(3-methylbut-3-enyl)-6-(4-phenylbut-1-enyl)benzoic acid (PubChem CID 154074865) has the molecular formula C23H26O4 and a molecular weight of 366.46 g/mol. Its IUPAC name is 2-hydroxy-4-methoxy-3-(3-methylbut-3-enyl)-6-(4-phenylbut-1-enyl)benzoic acid.

Molecular Properties

Compound Name2-hydroxy-4-methoxy-3-(3-methylbut-3-enyl)-6-(4-phenylbut-1-enyl)benzoic acid
PubChem CID154074865
Molecular FormulaC23H26O4
Molecular Weight366.46 g/mol
Exact Mass366.18
IUPAC Name2-hydroxy-4-methoxy-3-(3-methylbut-3-enyl)-6-(4-phenylbut-1-enyl)benzoic acid
SMILESC=C(C)CCc1c(OC)cc(C=CCCc2ccccc2)c(C(=O)O)c1O
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/h4-6,8-10,12,15,24H,1,7,11,13-14H2,2-3H3,(H,25,26)
InChIKeySQCHHYRIOXBTEY-UHFFFAOYSA-N
XLogP5.25
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.46
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[2-(2,6-dimethoxyphenyl)ethenyl]-2-hydroxy-4-methoxy-3-(3-methylbut-3-enyl)benzoic acid
CID 154074952
2-hydroxy-4-methoxy-6-[2-(4-methoxyphenyl)ethenyl]-3-(3-methylbut-3-enyl)benzoic acid
CID 154074948
2-hydroxy-4-methoxy-3-(3-methylbutyl)-6-(3-phenylprop-1-enyl)benzoic acid
CID 123629568
methyl 6-[(E)-2-(2-fluorophenyl)ethenyl]-2-hydroxy-4-methoxy-3-(3-methylbut-3-enyl)benzoate
CID 141383209
4-methoxy-3-(3-methylbut-3-enyl)-2-oxalooxy-6-(2-phenylethenyl)benzoic acid
CID 154076809
2-hydroxy-4-methoxy-3-(3-methylbutyl)-6-(4-phenylbuta-1,3-dienyl)benzoic acid
CID 123394787
2-[3-methoxy-2-(3-methylbut-3-enyl)-5-(2-phenylethenyl)phenoxy]-2-oxoacetic acid
CID 154076826
methyl 4,6-dimethoxy-3-(3-methylbut-3-enyl)-2-(2-phenylethenyl)benzoate
CID 154074852
methyl 2-formyloxycarbonyloxy-4-methoxy-3-(3-methylbut-3-enyl)-6-(2-phenylethenyl)benzoate
CID 154076825
3-methoxy-2-(3-methylbut-3-enyl)-5-(2-phenylprop-1-enyl)phenol
CID 154074924
methyl 2-methoxy-6-[(E)-6-phenylhex-1-enyl]benzoate
CID 46735447
2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-(1H-pyrrol-2-yl)ethenyl]benzoic acid
CID 86345146

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-methoxy-3-(3-methylbut-3-enyl)-6-(4-phenylbut-1-enyl)benzoic acid?
The IUPAC name of 2-hydroxy-4-methoxy-3-(3-methylbut-3-enyl)-6-(4-phenylbut-1-enyl)benzoic acid (CID 154074865) is 2-hydroxy-4-methoxy-3-(3-methylbut-3-enyl)-6-(4-phenylbut-1-enyl)benzoic acid.
What is the SMILES notation for 2-hydroxy-4-methoxy-3-(3-methylbut-3-enyl)-6-(4-phenylbut-1-enyl)benzoic acid?
The canonical SMILES for 2-hydroxy-4-methoxy-3-(3-methylbut-3-enyl)-6-(4-phenylbut-1-enyl)benzoic acid is C=C(C)CCc1c(OC)cc(C=CCCc2ccccc2)c(C(=O)O)c1O.
What is the InChIKey of 2-hydroxy-4-methoxy-3-(3-methylbut-3-enyl)-6-(4-phenylbut-1-enyl)benzoic acid?
The InChIKey is SQCHHYRIOXBTEY-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/h4-6,8-10,12,15,24H,1,7,11,13-14H2,2-3H3,(H,25,26).
What are the key properties of 2-hydroxy-4-methoxy-3-(3-methylbut-3-enyl)-6-(4-phenylbut-1-enyl)benzoic acid?
2-hydroxy-4-methoxy-3-(3-methylbut-3-enyl)-6-(4-phenylbut-1-enyl)benzoic acid has a molecular weight of 366.46 g/mol, XLogP of 5.25, 9 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-methylbut-3-enyl)-6-(4-phenylbut-1-enyl)benzoic acid is sourced from PubChem (CID 154074865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).