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

C20H19O7- — CID 8832808

IUPAC2-[4-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetate
SMILESCOc1ccc(C(=O)/C=C/c2ccc(OCC(=O)[O-])c(OC)c2)c(OC)c1
InChIInChI=1S/C20H20O7/c1-24-14-6-7-15(18(11-14)25-2)16(21)8-4-13-5-9-17(19(10-13)26-3)27-12-20(22)23/h4-11H,12H2,1-3H3,(H,22,23)/p-1/b8-4+
InChIKeyYNFNKFXFODMPNJ-XBXARRHUSA-M
MW371.37 g/mol
LogP1.74
Rot. Bonds9

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

2-[4-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetate (PubChem CID 8832808) has the molecular formula C20H19O7- and a molecular weight of 371.37 g/mol. Its IUPAC name is 2-[4-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetate.

Molecular Properties

Compound Name2-[4-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetate
PubChem CID8832808
Molecular FormulaC20H19O7-
Molecular Weight371.37 g/mol
Exact Mass371.11
IUPAC Name2-[4-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetate
SMILESCOc1ccc(C(=O)/C=C/c2ccc(OCC(=O)[O-])c(OC)c2)c(OC)c1
InChIInChI=1S/C20H20O7/c1-24-14-6-7-15(18(11-14)25-2)16(21)8-4-13-5-9-17(19(10-13)26-3)27-12-20(22)23/h4-11H,12H2,1-3H3,(H,22,23)/p-1/b8-4+
InChIKeyYNFNKFXFODMPNJ-XBXARRHUSA-M
XLogP1.74
TPSA94.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.37
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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]acetate
CID 8856878
(E)-1-(2,4-dimethoxyphenyl)-3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-en-1-one
CID 46216664
2-[4-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide
CID 7946158
2-[4-[(E)-3-[2-(carboxymethoxy)-4-prop-1-en-2-yloxyphenyl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid
CID 19841729
(E)-1-(2,4-dimethoxyphenyl)-3-(3-methoxy-4-phenoxyphenyl)prop-2-en-1-one
CID 71593022
(E)-1-(2,4-dimethoxyphenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one
CID 8832774
(E)-1-(2,5-dimethoxyphenyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one
CID 7515329
1-(2,4-dimethoxyphenyl)-3-[3-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 4203282
(E)-1-(2,4-dimethoxyphenyl)-3-[3-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 6035620
2-[4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-ethylacetamide
CID 7947909
(E)-1-(2,4-dimethoxyphenyl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 7514790
[4-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzoate
CID 6124128

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetate?
The IUPAC name of 2-[4-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetate (CID 8832808) is 2-[4-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetate.
What is the SMILES notation for 2-[4-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetate?
The canonical SMILES for 2-[4-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetate is COc1ccc(C(=O)/C=C/c2ccc(OCC(=O)[O-])c(OC)c2)c(OC)c1.
What is the InChIKey of 2-[4-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetate?
The InChIKey is YNFNKFXFODMPNJ-XBXARRHUSA-M. The full InChI is InChI=1S/C20H20O7/c1-24-14-6-7-15(18(11-14)25-2)16(21)8-4-13-5-9-17(19(10-13)26-3)27-12-20(22)23/h4-11H,12H2,1-3H3,(H,22,23)/p-1/b8-4+.
What are the key properties of 2-[4-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetate?
2-[4-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetate has a molecular weight of 371.37 g/mol, XLogP of 1.74, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetate is sourced from PubChem (CID 8832808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).