2-[3-[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]phenoxy]acetic acid

C20H20O6 — CID 9448840

IUPAC2-[3-[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]phenoxy]acetic acid
SMILESCCOc1cc(/C=C/C(=O)c2cccc(OCC(=O)O)c2)ccc1OC
InChIInChI=1S/C20H20O6/c1-3-25-19-11-14(8-10-18(19)24-2)7-9-17(21)15-5-4-6-16(12-15)26-13-20(22)23/h4-12H,3,13H2,1-2H3,(H,22,23)/b9-7+
InChIKeyPNIBMZTTZXDZPM-VQHVLOKHSA-N
MW356.37 g/mol
LogP3.45
Rot. Bonds9

About 2-[3-[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]phenoxy]acetic acid

2-[3-[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]phenoxy]acetic acid (PubChem CID 9448840) has the molecular formula C20H20O6 and a molecular weight of 356.37 g/mol. Its IUPAC name is 2-[3-[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]phenoxy]acetic acid
PubChem CID9448840
Molecular FormulaC20H20O6
Molecular Weight356.37 g/mol
Exact Mass356.13
IUPAC Name2-[3-[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]phenoxy]acetic acid
SMILESCCOc1cc(/C=C/C(=O)c2cccc(OCC(=O)O)c2)ccc1OC
InChIInChI=1S/C20H20O6/c1-3-25-19-11-14(8-10-18(19)24-2)7-9-17(21)15-5-4-6-16(12-15)26-13-20(22)23/h4-12H,3,13H2,1-2H3,(H,22,23)/b9-7+
InChIKeyPNIBMZTTZXDZPM-VQHVLOKHSA-N
XLogP3.45
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 53.45
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
3-(3-ethoxyphenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 75890323
3-(4-ethoxy-3,5-dimethoxyphenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 76879740
(E)-1-(3,4-dimethoxyphenyl)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-en-1-one
CID 8859171
2-[3-[3-(2,3,5-trimethoxyphenyl)prop-2-enoyl]phenoxy]acetic acid
CID 146315478
2-[2-ethoxy-4-[(E)-3-(3-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 19560745
2-[2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 8856879
2-[4-[(E)-3-[3-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N-(2-methoxyphenyl)acetamide
CID 19542758
2-[2-methoxy-4-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]acetic acid
CID 56971492
(E)-1-(3-bromophenyl)-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-en-1-one
CID 19550943
2-[3-[3-(4-ethoxyphenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide
CID 78905786
2-[2-ethoxy-4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]-N,N-dimethylacetamide
CID 8832683

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]phenoxy]acetic acid (CID 9448840) is 2-[3-[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]phenoxy]acetic acid is CCOc1cc(/C=C/C(=O)c2cccc(OCC(=O)O)c2)ccc1OC.
What is the InChIKey of 2-[3-[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]phenoxy]acetic acid?
The InChIKey is PNIBMZTTZXDZPM-VQHVLOKHSA-N. The full InChI is InChI=1S/C20H20O6/c1-3-25-19-11-14(8-10-18(19)24-2)7-9-17(21)15-5-4-6-16(12-15)26-13-20(22)23/h4-12H,3,13H2,1-2H3,(H,22,23)/b9-7+.
What are the key properties of 2-[3-[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]phenoxy]acetic acid?
2-[3-[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]phenoxy]acetic acid has a molecular weight of 356.37 g/mol, XLogP of 3.45, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]phenoxy]acetic acid is sourced from PubChem (CID 9448840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).