3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-4-prop-1-enylbenzoic acid

C19H16O5 — CID 91035057

IUPAC3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-4-prop-1-enylbenzoic acid
SMILESCC=Cc1ccc(C(=O)O)cc1OC(=O)C=Cc1ccc(O)cc1
InChIInChI=1S/C19H16O5/c1-2-3-14-7-8-15(19(22)23)12-17(14)24-18(21)11-6-13-4-9-16(20)10-5-13/h2-12,20H,1H3,(H,22,23)
InChIKeyJRNJXXLHYUZLGE-UHFFFAOYSA-N
MW324.33 g/mol
LogP3.74
Rot. Bonds5

About 3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-4-prop-1-enylbenzoic acid

3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-4-prop-1-enylbenzoic acid (PubChem CID 91035057) has the molecular formula C19H16O5 and a molecular weight of 324.33 g/mol. Its IUPAC name is 3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-4-prop-1-enylbenzoic acid.

Molecular Properties

Compound Name3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-4-prop-1-enylbenzoic acid
PubChem CID91035057
Molecular FormulaC19H16O5
Molecular Weight324.33 g/mol
Exact Mass324.10
IUPAC Name3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-4-prop-1-enylbenzoic acid
SMILESCC=Cc1ccc(C(=O)O)cc1OC(=O)C=Cc1ccc(O)cc1
InChIInChI=1S/C19H16O5/c1-2-3-14-7-8-15(19(22)23)12-17(14)24-18(21)11-6-13-4-9-16(20)10-5-13/h2-12,20H,1H3,(H,22,23)
InChIKeyJRNJXXLHYUZLGE-UHFFFAOYSA-N
XLogP3.74
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxybenzoic acid
CID 67700859
3-[(E)-but-2-enoyl]oxy-4-methylbenzoic acid
CID 174180007
3-[4-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-3-methoxyphenyl]prop-2-enoic acid
CID 67544922
phenyl (E)-3-[4-(4-hydroxybenzoyl)phenyl]prop-2-enoate
CID 118353282
4-[(Z)-prop-1-enyl]benzoic acid
CID 70130780
3-[(E)-3-phenylprop-2-enoyl]oxybenzoic acid
CID 54854728
(4-hydroxyphenyl) (E)-3-(4-chlorophenyl)prop-2-enoate
CID 118274615
3,4-dihydroxybenzoic acid;4-hydroxybenzoic acid;(E)-3-(4-hydroxyphenyl)prop-2-enoic acid
CID 69114202
(4-hydroxyphenyl) (E)-3-phenylprop-2-enoate
CID 639941
ethane;(4-ethenylphenyl) (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 144902381
4-[(E)-3-(4-fluorophenoxy)-3-oxoprop-1-enyl]benzoic acid
CID 142730477
5-chloro-2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxybenzoic acid
CID 54854829

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-4-prop-1-enylbenzoic acid?
The IUPAC name of 3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-4-prop-1-enylbenzoic acid (CID 91035057) is 3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-4-prop-1-enylbenzoic acid.
What is the SMILES notation for 3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-4-prop-1-enylbenzoic acid?
The canonical SMILES for 3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-4-prop-1-enylbenzoic acid is CC=Cc1ccc(C(=O)O)cc1OC(=O)C=Cc1ccc(O)cc1.
What is the InChIKey of 3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-4-prop-1-enylbenzoic acid?
The InChIKey is JRNJXXLHYUZLGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O5/c1-2-3-14-7-8-15(19(22)23)12-17(14)24-18(21)11-6-13-4-9-16(20)10-5-13/h2-12,20H,1H3,(H,22,23).
What are the key properties of 3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-4-prop-1-enylbenzoic acid?
3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-4-prop-1-enylbenzoic acid has a molecular weight of 324.33 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-4-prop-1-enylbenzoic acid is sourced from PubChem (CID 91035057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).