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

C20H20O5 — CID 9447721

IUPAC2-[4-[(E)-3-(4-propoxyphenyl)prop-2-enoyl]phenoxy]acetic acid
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)/b12-5+
InChIKeyYGXINTLINKCMLX-LFYBBSHMSA-N
MW340.38 g/mol
LogP3.83
Rot. Bonds9

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

2-[4-[(E)-3-(4-propoxyphenyl)prop-2-enoyl]phenoxy]acetic acid (PubChem CID 9447721) has the molecular formula C20H20O5 and a molecular weight of 340.38 g/mol. Its IUPAC name is 2-[4-[(E)-3-(4-propoxyphenyl)prop-2-enoyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(E)-3-(4-propoxyphenyl)prop-2-enoyl]phenoxy]acetic acid
PubChem CID9447721
Molecular FormulaC20H20O5
Molecular Weight340.38 g/mol
Exact Mass340.13
IUPAC Name2-[4-[(E)-3-(4-propoxyphenyl)prop-2-enoyl]phenoxy]acetic acid
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)/b12-5+
InChIKeyYGXINTLINKCMLX-LFYBBSHMSA-N
XLogP3.83
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(E)-3-(4-propoxyphenyl)prop-2-enoyl]phenoxy]acetate
CID 9447720
2-[4-[(E)-3-(4-ethylphenyl)prop-2-enoyl]phenoxy]acetic acid
CID 7973015
(E)-1-(4-methylphenyl)-3-(4-propoxyphenyl)prop-2-en-1-one
CID 22971976
4-[(E)-3-oxo-3-(4-propoxyphenyl)prop-1-enyl]benzoate
CID 8828157
disodium;4-[3-[4-(carboxymethoxy)phenyl]prop-2-enoyl]benzoic acid;hydride
CID 173442672
(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
(E)-3-(4-nitrophenyl)-1-(4-propoxyphenyl)prop-2-en-1-one
CID 8828153
4-[3-(4-hexoxyphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 71347268
4-[4-[3-(4-butoxyphenyl)prop-2-enoyl]phenyl]butanoic acid
CID 67802477
4-[4-[(E)-3-(4-butoxyphenyl)prop-2-enoyl]phenyl]butanoic acid
CID 67802475
3-(4-methylphenyl)-1-(4-octadecoxyphenyl)prop-2-en-1-one
CID 70379262

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-(4-propoxyphenyl)prop-2-enoyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[(E)-3-(4-propoxyphenyl)prop-2-enoyl]phenoxy]acetic acid (CID 9447721) is 2-[4-[(E)-3-(4-propoxyphenyl)prop-2-enoyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(E)-3-(4-propoxyphenyl)prop-2-enoyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[(E)-3-(4-propoxyphenyl)prop-2-enoyl]phenoxy]acetic acid 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]acetic acid?
The InChIKey is YGXINTLINKCMLX-LFYBBSHMSA-N. 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)/b12-5+.
What are the key properties of 2-[4-[(E)-3-(4-propoxyphenyl)prop-2-enoyl]phenoxy]acetic acid?
2-[4-[(E)-3-(4-propoxyphenyl)prop-2-enoyl]phenoxy]acetic acid has a molecular weight of 340.38 g/mol, XLogP of 3.83, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-(4-propoxyphenyl)prop-2-enoyl]phenoxy]acetic acid is sourced from PubChem (CID 9447721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).