2-[4-[3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethoxyphenoxy]-2-methylpropanoic acid

C21H22O7 — CID 85102437

IUPAC2-[4-[3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethoxyphenoxy]-2-methylpropanoic acid
SMILESCOc1cc(C=CC(=O)c2ccccc2O)cc(OC)c1OC(C)(C)C(=O)O
InChIInChI=1S/C21H22O7/c1-21(2,20(24)25)28-19-17(26-3)11-13(12-18(19)27-4)9-10-16(23)14-7-5-6-8-15(14)22/h5-12,22H,1-4H3,(H,24,25)
InChIKeyZPWOIPIJCLCNDX-UHFFFAOYSA-N
MW386.40 g/mol
LogP3.55
Rot. Bonds8

About 2-[4-[3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethoxyphenoxy]-2-methylpropanoic acid

2-[4-[3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethoxyphenoxy]-2-methylpropanoic acid (PubChem CID 85102437) has the molecular formula C21H22O7 and a molecular weight of 386.40 g/mol. Its IUPAC name is 2-[4-[3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethoxyphenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethoxyphenoxy]-2-methylpropanoic acid
PubChem CID85102437
Molecular FormulaC21H22O7
Molecular Weight386.40 g/mol
Exact Mass386.14
IUPAC Name2-[4-[3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethoxyphenoxy]-2-methylpropanoic acid
SMILESCOc1cc(C=CC(=O)c2ccccc2O)cc(OC)c1OC(C)(C)C(=O)O
InChIInChI=1S/C21H22O7/c1-21(2,20(24)25)28-19-17(26-3)11-13(12-18(19)27-4)9-10-16(23)14-7-5-6-8-15(14)22/h5-12,22H,1-4H3,(H,24,25)
InChIKeyZPWOIPIJCLCNDX-UHFFFAOYSA-N
XLogP3.55
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-1-(2-chlorophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 92909031
2-[4-[(E)-3-(2,5-dihydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 11485512
(E)-1-(2-aminophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 12701089
2-[2,6-dimethyl-4-[3-oxo-3-(2,4,5-trimethylphenyl)prop-1-enyl]phenoxy]-2-methylpropanoic acid
CID 69055053
(E)-1-(2-hydroxyphenyl)-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-en-1-one
CID 12681944
2-[4-[(E)-3-(2-methoxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylbutanoic acid
CID 142986325
(E)-1-(2-fluorophenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one
CID 8855882
(E)-3-(2,3-dimethoxynaphthalen-1-yl)-1-(2-hydroxyphenyl)prop-2-en-1-one
CID 142740676
1-(2-hydroxyphenyl)-3-[3,4,5-tris(phenylmethoxy)phenyl]prop-2-en-1-one
CID 175537344
3-(5-bromo-2,3-dimethoxyphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one
CID 78163871
(E)-1-(2-hydroxyphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 6080180
(E)-3-(4-hydroxy-3-methoxyphenyl)-1-(2-methylphenyl)prop-2-en-1-one
CID 9448318

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethoxyphenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethoxyphenoxy]-2-methylpropanoic acid (CID 85102437) is 2-[4-[3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethoxyphenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethoxyphenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethoxyphenoxy]-2-methylpropanoic acid is COc1cc(C=CC(=O)c2ccccc2O)cc(OC)c1OC(C)(C)C(=O)O.
What is the InChIKey of 2-[4-[3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethoxyphenoxy]-2-methylpropanoic acid?
The InChIKey is ZPWOIPIJCLCNDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O7/c1-21(2,20(24)25)28-19-17(26-3)11-13(12-18(19)27-4)9-10-16(23)14-7-5-6-8-15(14)22/h5-12,22H,1-4H3,(H,24,25).
What are the key properties of 2-[4-[3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethoxyphenoxy]-2-methylpropanoic acid?
2-[4-[3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethoxyphenoxy]-2-methylpropanoic acid has a molecular weight of 386.40 g/mol, XLogP of 3.55, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethoxyphenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 85102437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).