4-methoxy-3-(3-methylbut-3-enyl)-2-oxalooxy-6-(2-phenylethenyl)benzoic acid

C23H22O7 — CID 154076809

IUPAC4-methoxy-3-(3-methylbut-3-enyl)-2-oxalooxy-6-(2-phenylethenyl)benzoic acid
SMILESC=C(C)CCc1c(OC)cc(C=Cc2ccccc2)c(C(=O)O)c1OC(=O)C(=O)O
InChIInChI=1S/C23H22O7/c1-14(2)9-12-17-18(29-3)13-16(11-10-15-7-5-4-6-8-15)19(21(24)25)20(17)30-23(28)22(26)27/h4-8,10-11,13H,1,9,12H2,2-3H3,(H,24,25)(H,26,27)
InChIKeyNHSKELSIDJATBT-UHFFFAOYSA-N
MW410.42 g/mol
LogP4.06
Rot. Bonds8

About 4-methoxy-3-(3-methylbut-3-enyl)-2-oxalooxy-6-(2-phenylethenyl)benzoic acid

4-methoxy-3-(3-methylbut-3-enyl)-2-oxalooxy-6-(2-phenylethenyl)benzoic acid (PubChem CID 154076809) has the molecular formula C23H22O7 and a molecular weight of 410.42 g/mol. Its IUPAC name is 4-methoxy-3-(3-methylbut-3-enyl)-2-oxalooxy-6-(2-phenylethenyl)benzoic acid.

Molecular Properties

Compound Name4-methoxy-3-(3-methylbut-3-enyl)-2-oxalooxy-6-(2-phenylethenyl)benzoic acid
PubChem CID154076809
Molecular FormulaC23H22O7
Molecular Weight410.42 g/mol
Exact Mass410.14
IUPAC Name4-methoxy-3-(3-methylbut-3-enyl)-2-oxalooxy-6-(2-phenylethenyl)benzoic acid
SMILESC=C(C)CCc1c(OC)cc(C=Cc2ccccc2)c(C(=O)O)c1OC(=O)C(=O)O
InChIInChI=1S/C23H22O7/c1-14(2)9-12-17-18(29-3)13-16(11-10-15-7-5-4-6-8-15)19(21(24)25)20(17)30-23(28)22(26)27/h4-8,10-11,13H,1,9,12H2,2-3H3,(H,24,25)(H,26,27)
InChIKeyNHSKELSIDJATBT-UHFFFAOYSA-N
XLogP4.06
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-methoxy-3-(3-methylbut-3-enyl)-2-oxalooxy-6-(2-phenylethenyl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-methoxy-2-(3-methylbut-3-enyl)-5-(2-phenylethenyl)phenoxy]-2-oxoacetic acid
CID 154076826
methyl 2-formyloxycarbonyloxy-4-methoxy-3-(3-methylbut-3-enyl)-6-(2-phenylethenyl)benzoate
CID 154076825
2-hydroxy-4-methoxy-6-[2-(4-methoxyphenyl)ethenyl]-3-(3-methylbut-3-enyl)benzoic acid
CID 154074948
methyl 4,6-dimethoxy-3-(3-methylbut-3-enyl)-2-(2-phenylethenyl)benzoate
CID 154074852
6-[2-(2,6-dimethoxyphenyl)ethenyl]-2-hydroxy-4-methoxy-3-(3-methylbut-3-enyl)benzoic acid
CID 154074952
2-(2-aminoacetyl)oxy-4-methoxy-3-(3-methylbut-2-enyl)-6-(2-phenylethenyl)benzoic acid
CID 123789950
2-hydroxy-4-methoxy-3-(3-methylbut-3-enyl)-6-(4-phenylbut-1-enyl)benzoic acid
CID 154074865
methyl 6-[(E)-2-(2-fluorophenyl)ethenyl]-2-hydroxy-4-methoxy-3-(3-methylbut-3-enyl)benzoate
CID 141383209
calcium 4-methoxy-3-(3-methylbut-2-enyl)-2-oxido-6-[(E)-2-phenylethenyl]benzoate
CID 71509046
2-hydroxy-4-methoxy-3-(3-methylbutyl)-6-(4-phenylbuta-1,3-dienyl)benzoic acid
CID 123394787
[5-methoxy-2-methoxycarbonyl-6-(3-methylbut-2-enyl)-3-(2-phenylethenyl)phenyl] 1H-imidazole-5-carboxylate
CID 123677417
methyl 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methoxy-6-[(E)-2-phenylethenyl]benzoate
CID 71626723

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-(3-methylbut-3-enyl)-2-oxalooxy-6-(2-phenylethenyl)benzoic acid?
The IUPAC name of 4-methoxy-3-(3-methylbut-3-enyl)-2-oxalooxy-6-(2-phenylethenyl)benzoic acid (CID 154076809) is 4-methoxy-3-(3-methylbut-3-enyl)-2-oxalooxy-6-(2-phenylethenyl)benzoic acid.
What is the SMILES notation for 4-methoxy-3-(3-methylbut-3-enyl)-2-oxalooxy-6-(2-phenylethenyl)benzoic acid?
The canonical SMILES for 4-methoxy-3-(3-methylbut-3-enyl)-2-oxalooxy-6-(2-phenylethenyl)benzoic acid is C=C(C)CCc1c(OC)cc(C=Cc2ccccc2)c(C(=O)O)c1OC(=O)C(=O)O.
What is the InChIKey of 4-methoxy-3-(3-methylbut-3-enyl)-2-oxalooxy-6-(2-phenylethenyl)benzoic acid?
The InChIKey is NHSKELSIDJATBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O7/c1-14(2)9-12-17-18(29-3)13-16(11-10-15-7-5-4-6-8-15)19(21(24)25)20(17)30-23(28)22(26)27/h4-8,10-11,13H,1,9,12H2,2-3H3,(H,24,25)(H,26,27).
What are the key properties of 4-methoxy-3-(3-methylbut-3-enyl)-2-oxalooxy-6-(2-phenylethenyl)benzoic acid?
4-methoxy-3-(3-methylbut-3-enyl)-2-oxalooxy-6-(2-phenylethenyl)benzoic acid has a molecular weight of 410.42 g/mol, XLogP of 4.06, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-(3-methylbut-3-enyl)-2-oxalooxy-6-(2-phenylethenyl)benzoic acid is sourced from PubChem (CID 154076809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).