2-[2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]acetic acid

C19H18O6 — CID 8856879

IUPAC2-[2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]acetic acid
SMILESCOc1ccc(C(=O)/C=C/c2ccc(OCC(=O)O)c(OC)c2)cc1
InChIInChI=1S/C19H18O6/c1-23-15-7-5-14(6-8-15)16(20)9-3-13-4-10-17(18(11-13)24-2)25-12-19(21)22/h3-11H,12H2,1-2H3,(H,21,22)/b9-3+
InChIKeyFNJCBIDSJKQBJO-YCRREMRBSA-N
MW342.35 g/mol
LogP3.06
Rot. Bonds8

About 2-[2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]acetic acid

2-[2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]acetic acid (PubChem CID 8856879) has the molecular formula C19H18O6 and a molecular weight of 342.35 g/mol. Its IUPAC name is 2-[2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]acetic acid
PubChem CID8856879
Molecular FormulaC19H18O6
Molecular Weight342.35 g/mol
Exact Mass342.11
IUPAC Name2-[2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]acetic acid
SMILESCOc1ccc(C(=O)/C=C/c2ccc(OCC(=O)O)c(OC)c2)cc1
InChIInChI=1S/C19H18O6/c1-23-15-7-5-14(6-8-15)16(20)9-3-13-4-10-17(18(11-13)24-2)25-12-19(21)22/h3-11H,12H2,1-2H3,(H,21,22)/b9-3+
InChIKeyFNJCBIDSJKQBJO-YCRREMRBSA-N
XLogP3.06
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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]acetate
CID 8856878
2-[2-methoxy-4-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]acetic acid
CID 56971492
3-[4-[(E)-3-[4-(carboxymethoxy)-3-methoxyphenyl]-3-oxoprop-1-enyl]phenoxy]propanoic acid
CID 55727835
2-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-2-methoxyphenoxy]acetic acid
CID 7973385
CID 70588806
CID 70588806
sodium;hydride;2-[4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]phenoxy]acetic acid
CID 173442694
2-[4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]-2-methoxyphenoxy]acetic acid
CID 9448690
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-[2-(carboxymethoxy)-4-prop-1-en-2-yloxyphenyl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid
CID 19841729
2-[2-methoxy-4-[(E)-3-thiophen-3-ylprop-2-enoyl]phenoxy]acetic acid
CID 9448715

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]acetic acid (CID 8856879) is 2-[2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]acetic acid is COc1ccc(C(=O)/C=C/c2ccc(OCC(=O)O)c(OC)c2)cc1.
What is the InChIKey of 2-[2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]acetic acid?
The InChIKey is FNJCBIDSJKQBJO-YCRREMRBSA-N. The full InChI is InChI=1S/C19H18O6/c1-23-15-7-5-14(6-8-15)16(20)9-3-13-4-10-17(18(11-13)24-2)25-12-19(21)22/h3-11H,12H2,1-2H3,(H,21,22)/b9-3+.
What are the key properties of 2-[2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]acetic acid?
2-[2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]acetic acid has a molecular weight of 342.35 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]acetic acid is sourced from PubChem (CID 8856879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).