3-[4-[(E)-3-[4-(carboxymethoxy)-3-methoxyphenyl]-3-oxoprop-1-enyl]phenoxy]propanoic acid

C21H20O8 — CID 55727835

IUPAC3-[4-[(E)-3-[4-(carboxymethoxy)-3-methoxyphenyl]-3-oxoprop-1-enyl]phenoxy]propanoic acid
SMILESCOc1cc(C(=O)/C=C/c2ccc(OCCC(=O)O)cc2)ccc1OCC(=O)O
InChIInChI=1S/C21H20O8/c1-27-19-12-15(5-9-18(19)29-13-21(25)26)17(22)8-4-14-2-6-16(7-3-14)28-11-10-20(23)24/h2-9,12H,10-11,13H2,1H3,(H,23,24)(H,25,26)/b8-4+
InChIKeyYLFKINLYPXLQJJ-XBXARRHUSA-N
MW400.38 g/mol
LogP2.91
Rot. Bonds11

About 3-[4-[(E)-3-[4-(carboxymethoxy)-3-methoxyphenyl]-3-oxoprop-1-enyl]phenoxy]propanoic acid

3-[4-[(E)-3-[4-(carboxymethoxy)-3-methoxyphenyl]-3-oxoprop-1-enyl]phenoxy]propanoic acid (PubChem CID 55727835) has the molecular formula C21H20O8 and a molecular weight of 400.38 g/mol. Its IUPAC name is 3-[4-[(E)-3-[4-(carboxymethoxy)-3-methoxyphenyl]-3-oxoprop-1-enyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name3-[4-[(E)-3-[4-(carboxymethoxy)-3-methoxyphenyl]-3-oxoprop-1-enyl]phenoxy]propanoic acid
PubChem CID55727835
Molecular FormulaC21H20O8
Molecular Weight400.38 g/mol
Exact Mass400.12
IUPAC Name3-[4-[(E)-3-[4-(carboxymethoxy)-3-methoxyphenyl]-3-oxoprop-1-enyl]phenoxy]propanoic acid
SMILESCOc1cc(C(=O)/C=C/c2ccc(OCCC(=O)O)cc2)ccc1OCC(=O)O
InChIInChI=1S/C21H20O8/c1-27-19-12-15(5-9-18(19)29-13-21(25)26)17(22)8-4-14-2-6-16(7-3-14)28-11-10-20(23)24/h2-9,12H,10-11,13H2,1H3,(H,23,24)(H,25,26)/b8-4+
InChIKeyYLFKINLYPXLQJJ-XBXARRHUSA-N
XLogP2.91
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.38
LogP ≤ 52.91
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

2-[4-[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid
CID 8859274
2-[2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 8856879
2-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-2-methoxyphenoxy]acetic acid
CID 7973385
2-[4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]-2-methoxyphenoxy]acetic acid
CID 9448690
2-[2-methoxy-4-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]acetic acid
CID 56971492
2-[2-methoxy-4-[(E)-3-thiophen-3-ylprop-2-enoyl]phenoxy]acetic acid
CID 9448715
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
2-[4-[(E)-3-(4-propoxyphenyl)prop-2-enoyl]phenoxy]acetic acid
CID 9447721
2-[2-methoxy-4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]phenoxy]acetic acid
CID 9448707
CID 70588806
CID 70588806
(E)-1-(4-hydroxy-3-methoxyphenyl)-3-(4-propoxyphenyl)prop-2-en-1-one
CID 9448589

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-3-[4-(carboxymethoxy)-3-methoxyphenyl]-3-oxoprop-1-enyl]phenoxy]propanoic acid?
The IUPAC name of 3-[4-[(E)-3-[4-(carboxymethoxy)-3-methoxyphenyl]-3-oxoprop-1-enyl]phenoxy]propanoic acid (CID 55727835) is 3-[4-[(E)-3-[4-(carboxymethoxy)-3-methoxyphenyl]-3-oxoprop-1-enyl]phenoxy]propanoic acid.
What is the SMILES notation for 3-[4-[(E)-3-[4-(carboxymethoxy)-3-methoxyphenyl]-3-oxoprop-1-enyl]phenoxy]propanoic acid?
The canonical SMILES for 3-[4-[(E)-3-[4-(carboxymethoxy)-3-methoxyphenyl]-3-oxoprop-1-enyl]phenoxy]propanoic acid is COc1cc(C(=O)/C=C/c2ccc(OCCC(=O)O)cc2)ccc1OCC(=O)O.
What is the InChIKey of 3-[4-[(E)-3-[4-(carboxymethoxy)-3-methoxyphenyl]-3-oxoprop-1-enyl]phenoxy]propanoic acid?
The InChIKey is YLFKINLYPXLQJJ-XBXARRHUSA-N. The full InChI is InChI=1S/C21H20O8/c1-27-19-12-15(5-9-18(19)29-13-21(25)26)17(22)8-4-14-2-6-16(7-3-14)28-11-10-20(23)24/h2-9,12H,10-11,13H2,1H3,(H,23,24)(H,25,26)/b8-4+.
What are the key properties of 3-[4-[(E)-3-[4-(carboxymethoxy)-3-methoxyphenyl]-3-oxoprop-1-enyl]phenoxy]propanoic acid?
3-[4-[(E)-3-[4-(carboxymethoxy)-3-methoxyphenyl]-3-oxoprop-1-enyl]phenoxy]propanoic acid has a molecular weight of 400.38 g/mol, XLogP of 2.91, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E)-3-[4-(carboxymethoxy)-3-methoxyphenyl]-3-oxoprop-1-enyl]phenoxy]propanoic acid is sourced from PubChem (CID 55727835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).