4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxybenzoic acid

C16H12O5 — CID 67700859

IUPAC4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxybenzoic acid
SMILESO=C(/C=C/c1ccc(O)cc1)Oc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H12O5/c17-13-6-1-11(2-7-13)3-10-15(18)21-14-8-4-12(5-9-14)16(19)20/h1-10,17H,(H,19,20)/b10-3+
InChIKeyPYKPGRZWPULYHV-XCVCLJGOSA-N
MW284.27 g/mol
LogP2.71
Rot. Bonds4

About 4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxybenzoic acid

4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxybenzoic acid (PubChem CID 67700859) has the molecular formula C16H12O5 and a molecular weight of 284.27 g/mol. Its IUPAC name is 4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxybenzoic acid.

Molecular Properties

Compound Name4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxybenzoic acid
PubChem CID67700859
Molecular FormulaC16H12O5
Molecular Weight284.27 g/mol
Exact Mass284.07
IUPAC Name4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxybenzoic acid
SMILESO=C(/C=C/c1ccc(O)cc1)Oc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H12O5/c17-13-6-1-11(2-7-13)3-10-15(18)21-14-8-4-12(5-9-14)16(19)20/h1-10,17H,(H,19,20)/b10-3+
InChIKeyPYKPGRZWPULYHV-XCVCLJGOSA-N
XLogP2.71
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 52.71
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-fluorophenoxy)-3-oxoprop-1-enyl]benzoic acid
CID 142730477
(4-hydroxyphenyl) (E)-3-phenylprop-2-enoate
CID 639941
phenyl (E)-3-[4-(4-hydroxybenzoyl)phenyl]prop-2-enoate
CID 118353282
(4-hydroxyphenyl) (E)-3-(4-chlorophenyl)prop-2-enoate
CID 118274615
(4-fluorophenyl) (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 175109384
ethane;(4-ethenylphenyl) (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 144902381
phenyl 3-[4-(3-oxo-3-phenoxyprop-1-enyl)phenyl]prop-2-enoate
CID 86184537
3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-4-prop-1-enylbenzoic acid
CID 91035057
4-[(E)-3-cyclohexa-1,5-dien-3-yn-1-yloxy-3-oxoprop-1-enyl]benzoic acid
CID 144541091
[4-(2,5-dioxopyrrol-1-yl)phenyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 146213784
(4-aminophenyl) (E)-3-[4-[4-[(E)-3-(4-aminophenoxy)-3-oxoprop-1-enyl]benzoyl]phenyl]prop-2-enoate
CID 90399468
(4-methoxyphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 774853

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxybenzoic acid?
The IUPAC name of 4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxybenzoic acid (CID 67700859) is 4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxybenzoic acid.
What is the SMILES notation for 4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxybenzoic acid?
The canonical SMILES for 4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxybenzoic acid is O=C(/C=C/c1ccc(O)cc1)Oc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxybenzoic acid?
The InChIKey is PYKPGRZWPULYHV-XCVCLJGOSA-N. The full InChI is InChI=1S/C16H12O5/c17-13-6-1-11(2-7-13)3-10-15(18)21-14-8-4-12(5-9-14)16(19)20/h1-10,17H,(H,19,20)/b10-3+.
What are the key properties of 4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxybenzoic acid?
4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxybenzoic acid has a molecular weight of 284.27 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxybenzoic acid is sourced from PubChem (CID 67700859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).