2-[4-[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid

C20H20O7 — CID 8859274

IUPAC2-[4-[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid
SMILESCOc1ccc(C(=O)/C=C/c2ccc(OCC(=O)O)c(OC)c2)cc1OC
InChIInChI=1S/C20H20O7/c1-24-16-9-6-14(11-19(16)26-3)15(21)7-4-13-5-8-17(18(10-13)25-2)27-12-20(22)23/h4-11H,12H2,1-3H3,(H,22,23)/b7-4+
InChIKeyBMIQXPXNMVUXPK-QPJJXVBHSA-N
MW372.37 g/mol
LogP3.07
Rot. Bonds9

About 2-[4-[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid

2-[4-[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid (PubChem CID 8859274) has the molecular formula C20H20O7 and a molecular weight of 372.37 g/mol. Its IUPAC name is 2-[4-[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid
PubChem CID8859274
Molecular FormulaC20H20O7
Molecular Weight372.37 g/mol
Exact Mass372.12
IUPAC Name2-[4-[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid
SMILESCOc1ccc(C(=O)/C=C/c2ccc(OCC(=O)O)c(OC)c2)cc1OC
InChIInChI=1S/C20H20O7/c1-24-16-9-6-14(11-19(16)26-3)15(21)7-4-13-5-8-17(18(10-13)25-2)27-12-20(22)23/h4-11H,12H2,1-3H3,(H,22,23)/b7-4+
InChIKeyBMIQXPXNMVUXPK-QPJJXVBHSA-N
XLogP3.07
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.37
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 8856879
2-[2-methoxy-4-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]acetic acid
CID 56971492
2-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-2-methoxyphenoxy]acetic acid
CID 7973385
2-[4-[3-(3-fluorophenyl)prop-2-enoyl]-2-methoxyphenoxy]acetic acid
CID 4988069
2-[4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]-2-methoxyphenoxy]acetic acid
CID 3876210
3-[4-[(E)-3-[4-(carboxymethoxy)-3-methoxyphenyl]-3-oxoprop-1-enyl]phenoxy]propanoic acid
CID 55727835
2-[2-methoxy-4-[(E)-3-thiophen-3-ylprop-2-enoyl]phenoxy]acetic acid
CID 9448715
2-[2-methoxy-4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]phenoxy]acetic acid
CID 9448707
3-(3,4-dimethoxyphenyl)-1-(3,4-dimethylphenyl)prop-2-en-1-one
CID 4811069
2-[3-[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]phenoxy]acetic acid
CID 9448840
(Z)-1-(3,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one
CID 92997690
2-[4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]-2-methoxyphenoxy]acetic acid
CID 9448690

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid?
The IUPAC name of 2-[4-[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid (CID 8859274) is 2-[4-[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid?
The canonical SMILES for 2-[4-[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid is COc1ccc(C(=O)/C=C/c2ccc(OCC(=O)O)c(OC)c2)cc1OC.
What is the InChIKey of 2-[4-[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid?
The InChIKey is BMIQXPXNMVUXPK-QPJJXVBHSA-N. The full InChI is InChI=1S/C20H20O7/c1-24-16-9-6-14(11-19(16)26-3)15(21)7-4-13-5-8-17(18(10-13)25-2)27-12-20(22)23/h4-11H,12H2,1-3H3,(H,22,23)/b7-4+.
What are the key properties of 2-[4-[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid?
2-[4-[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid has a molecular weight of 372.37 g/mol, XLogP of 3.07, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid is sourced from PubChem (CID 8859274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).