2-[3-methoxy-2-(3-methylbut-3-enyl)-5-(2-phenylethenyl)phenoxy]-2-oxoacetic acid

C22H22O5 — CID 154076826

IUPAC2-[3-methoxy-2-(3-methylbut-3-enyl)-5-(2-phenylethenyl)phenoxy]-2-oxoacetic acid
SMILESC=C(C)CCc1c(OC)cc(C=Cc2ccccc2)cc1OC(=O)C(=O)O
InChIInChI=1S/C22H22O5/c1-15(2)9-12-18-19(26-3)13-17(11-10-16-7-5-4-6-8-16)14-20(18)27-22(25)21(23)24/h4-8,10-11,13-14H,1,9,12H2,2-3H3,(H,23,24)
InChIKeyIKZGMFKSYCSBER-UHFFFAOYSA-N
MW366.41 g/mol
LogP4.36
Rot. Bonds7

About 2-[3-methoxy-2-(3-methylbut-3-enyl)-5-(2-phenylethenyl)phenoxy]-2-oxoacetic acid

2-[3-methoxy-2-(3-methylbut-3-enyl)-5-(2-phenylethenyl)phenoxy]-2-oxoacetic acid (PubChem CID 154076826) has the molecular formula C22H22O5 and a molecular weight of 366.41 g/mol. Its IUPAC name is 2-[3-methoxy-2-(3-methylbut-3-enyl)-5-(2-phenylethenyl)phenoxy]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[3-methoxy-2-(3-methylbut-3-enyl)-5-(2-phenylethenyl)phenoxy]-2-oxoacetic acid
PubChem CID154076826
Molecular FormulaC22H22O5
Molecular Weight366.41 g/mol
Exact Mass366.15
IUPAC Name2-[3-methoxy-2-(3-methylbut-3-enyl)-5-(2-phenylethenyl)phenoxy]-2-oxoacetic acid
SMILESC=C(C)CCc1c(OC)cc(C=Cc2ccccc2)cc1OC(=O)C(=O)O
InChIInChI=1S/C22H22O5/c1-15(2)9-12-18-19(26-3)13-17(11-10-16-7-5-4-6-8-16)14-20(18)27-22(25)21(23)24/h4-8,10-11,13-14H,1,9,12H2,2-3H3,(H,23,24)
InChIKeyIKZGMFKSYCSBER-UHFFFAOYSA-N
XLogP4.36
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

4-methoxy-3-(3-methylbut-3-enyl)-2-oxalooxy-6-(2-phenylethenyl)benzoic acid
CID 154076809
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
2-hydroxy-4-methoxy-6-[2-(4-methoxyphenyl)ethenyl]-3-(3-methylbut-3-enyl)benzoic acid
CID 154074948
2-[2-[3-hydroxy-5-methoxy-4-(3-methylbut-3-enyl)phenyl]ethenyl]-1H-pyridin-4-one
CID 154074901
2-(2-methoxyphenoxy)-2-oxoacetic acid
CID 14886364
[3-methoxy-2-(3-methylbut-2-enyl)-5-[(E)-2-phenylethenyl]phenyl] pyridine-2-carboxylate
CID 140661571
3-methoxy-4-(3-methylbut-3-enyl)-5-phenylphenol
CID 18546454
[3-(2-methylprop-2-enoyloxy)-5-[(E)-2-phenylethenyl]phenyl] 2-methylprop-2-enoate
CID 155004792
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

Frequently Asked Questions

What is the IUPAC name of 2-[3-methoxy-2-(3-methylbut-3-enyl)-5-(2-phenylethenyl)phenoxy]-2-oxoacetic acid?
The IUPAC name of 2-[3-methoxy-2-(3-methylbut-3-enyl)-5-(2-phenylethenyl)phenoxy]-2-oxoacetic acid (CID 154076826) is 2-[3-methoxy-2-(3-methylbut-3-enyl)-5-(2-phenylethenyl)phenoxy]-2-oxoacetic acid.
What is the SMILES notation for 2-[3-methoxy-2-(3-methylbut-3-enyl)-5-(2-phenylethenyl)phenoxy]-2-oxoacetic acid?
The canonical SMILES for 2-[3-methoxy-2-(3-methylbut-3-enyl)-5-(2-phenylethenyl)phenoxy]-2-oxoacetic acid is C=C(C)CCc1c(OC)cc(C=Cc2ccccc2)cc1OC(=O)C(=O)O.
What is the InChIKey of 2-[3-methoxy-2-(3-methylbut-3-enyl)-5-(2-phenylethenyl)phenoxy]-2-oxoacetic acid?
The InChIKey is IKZGMFKSYCSBER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O5/c1-15(2)9-12-18-19(26-3)13-17(11-10-16-7-5-4-6-8-16)14-20(18)27-22(25)21(23)24/h4-8,10-11,13-14H,1,9,12H2,2-3H3,(H,23,24).
What are the key properties of 2-[3-methoxy-2-(3-methylbut-3-enyl)-5-(2-phenylethenyl)phenoxy]-2-oxoacetic acid?
2-[3-methoxy-2-(3-methylbut-3-enyl)-5-(2-phenylethenyl)phenoxy]-2-oxoacetic acid has a molecular weight of 366.41 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methoxy-2-(3-methylbut-3-enyl)-5-(2-phenylethenyl)phenoxy]-2-oxoacetic acid is sourced from PubChem (CID 154076826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).