2-[4-[(E)-3-(4-propoxyphenyl)prop-2-enoyl]phenoxy]acetate

C20H19O5- — CID 9447720

IUPAC2-[4-[(E)-3-(4-propoxyphenyl)prop-2-enoyl]phenoxy]acetate
SMILESCCCOc1ccc(/C=C/C(=O)c2ccc(OCC(=O)[O-])cc2)cc1
InChIInChI=1S/C20H20O5/c1-2-13-24-17-8-3-15(4-9-17)5-12-19(21)16-6-10-18(11-7-16)25-14-20(22)23/h3-12H,2,13-14H2,1H3,(H,22,23)/p-1/b12-5+
InChIKeyYGXINTLINKCMLX-LFYBBSHMSA-M
MW339.37 g/mol
LogP2.50
Rot. Bonds9

About 2-[4-[(E)-3-(4-propoxyphenyl)prop-2-enoyl]phenoxy]acetate

2-[4-[(E)-3-(4-propoxyphenyl)prop-2-enoyl]phenoxy]acetate (PubChem CID 9447720) has the molecular formula C20H19O5- and a molecular weight of 339.37 g/mol. Its IUPAC name is 2-[4-[(E)-3-(4-propoxyphenyl)prop-2-enoyl]phenoxy]acetate.

Molecular Properties

Compound Name2-[4-[(E)-3-(4-propoxyphenyl)prop-2-enoyl]phenoxy]acetate
PubChem CID9447720
Molecular FormulaC20H19O5-
Molecular Weight339.37 g/mol
Exact Mass339.12
IUPAC Name2-[4-[(E)-3-(4-propoxyphenyl)prop-2-enoyl]phenoxy]acetate
SMILESCCCOc1ccc(/C=C/C(=O)c2ccc(OCC(=O)[O-])cc2)cc1
InChIInChI=1S/C20H20O5/c1-2-13-24-17-8-3-15(4-9-17)5-12-19(21)16-6-10-18(11-7-16)25-14-20(22)23/h3-12H,2,13-14H2,1H3,(H,22,23)/p-1/b12-5+
InChIKeyYGXINTLINKCMLX-LFYBBSHMSA-M
XLogP2.50
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-3-oxo-3-(4-propoxyphenyl)prop-1-enyl]benzoate
CID 8828157
2-[4-[(E)-3-(4-propoxyphenyl)prop-2-enoyl]phenoxy]acetic acid
CID 9447721
2-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]acetate
CID 7808888
(E)-1-(4-methylphenyl)-3-(4-propoxyphenyl)prop-2-en-1-one
CID 22971976
(E)-3-(4-nitrophenyl)-1-(4-propoxyphenyl)prop-2-en-1-one
CID 8828153
2-[4-[(E)-3-[4-(diethylamino)phenyl]prop-2-enoyl]phenoxy]acetate
CID 8727219
(E)-1-(4-hexadecoxyphenyl)-3-(4-tetradecoxyphenyl)prop-2-en-1-one
CID 132575724
2-[4-[(E)-3-oxo-3-(4-propoxyphenyl)prop-1-enyl]phenoxy]acetonitrile
CID 9034627
2-[4-[(E)-3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]phenoxy]acetate
CID 8858211
2-[4-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenoxy]acetate
CID 7991083
(E)-1-(4-aminophenyl)-3-(4-pentoxyphenyl)prop-2-en-1-one
CID 18795152
4-[3-(4-hexoxyphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 71347268

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-(4-propoxyphenyl)prop-2-enoyl]phenoxy]acetate?
The IUPAC name of 2-[4-[(E)-3-(4-propoxyphenyl)prop-2-enoyl]phenoxy]acetate (CID 9447720) is 2-[4-[(E)-3-(4-propoxyphenyl)prop-2-enoyl]phenoxy]acetate.
What is the SMILES notation for 2-[4-[(E)-3-(4-propoxyphenyl)prop-2-enoyl]phenoxy]acetate?
The canonical SMILES for 2-[4-[(E)-3-(4-propoxyphenyl)prop-2-enoyl]phenoxy]acetate is CCCOc1ccc(/C=C/C(=O)c2ccc(OCC(=O)[O-])cc2)cc1.
What is the InChIKey of 2-[4-[(E)-3-(4-propoxyphenyl)prop-2-enoyl]phenoxy]acetate?
The InChIKey is YGXINTLINKCMLX-LFYBBSHMSA-M. The full InChI is InChI=1S/C20H20O5/c1-2-13-24-17-8-3-15(4-9-17)5-12-19(21)16-6-10-18(11-7-16)25-14-20(22)23/h3-12H,2,13-14H2,1H3,(H,22,23)/p-1/b12-5+.
What are the key properties of 2-[4-[(E)-3-(4-propoxyphenyl)prop-2-enoyl]phenoxy]acetate?
2-[4-[(E)-3-(4-propoxyphenyl)prop-2-enoyl]phenoxy]acetate has a molecular weight of 339.37 g/mol, XLogP of 2.50, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-(4-propoxyphenyl)prop-2-enoyl]phenoxy]acetate is sourced from PubChem (CID 9447720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).