3-[(E)-3-phenylprop-2-enoyl]oxybenzoic acid

C16H12O4 — CID 54854728

IUPAC3-[(E)-3-phenylprop-2-enoyl]oxybenzoic acid
SMILESO=C(/C=C/c1ccccc1)Oc1cccc(C(=O)O)c1
InChIInChI=1S/C16H12O4/c17-15(10-9-12-5-2-1-3-6-12)20-14-8-4-7-13(11-14)16(18)19/h1-11H,(H,18,19)/b10-9+
InChIKeyPNUBCDNPBUXPTN-MDZDMXLPSA-N
MW268.27 g/mol
LogP3.00
Rot. Bonds4

About 3-[(E)-3-phenylprop-2-enoyl]oxybenzoic acid

3-[(E)-3-phenylprop-2-enoyl]oxybenzoic acid (PubChem CID 54854728) has the molecular formula C16H12O4 and a molecular weight of 268.27 g/mol. Its IUPAC name is 3-[(E)-3-phenylprop-2-enoyl]oxybenzoic acid.

Molecular Properties

Compound Name3-[(E)-3-phenylprop-2-enoyl]oxybenzoic acid
PubChem CID54854728
Molecular FormulaC16H12O4
Molecular Weight268.27 g/mol
Exact Mass268.07
IUPAC Name3-[(E)-3-phenylprop-2-enoyl]oxybenzoic acid
SMILESO=C(/C=C/c1ccccc1)Oc1cccc(C(=O)O)c1
InChIInChI=1S/C16H12O4/c17-15(10-9-12-5-2-1-3-6-12)20-14-8-4-7-13(11-14)16(18)19/h1-11H,(H,18,19)/b10-9+
InChIKeyPNUBCDNPBUXPTN-MDZDMXLPSA-N
XLogP3.00
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

[3,5-bis[[(E)-3-phenylprop-2-enoyl]oxy]phenyl] (E)-3-phenylprop-2-enoate
CID 59860900
ethane;phenyl 3-phenylprop-2-enoate
CID 90878305
phenyl 3-[4-(3-oxo-3-phenoxyprop-1-enyl)phenyl]prop-2-enoate
CID 86184537
[3-[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate
CID 6124036
[3-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate
CID 6267120
3-[(E)-benzylideneamino]oxybenzoic acid
CID 11333939
1-(3-phenoxyphenyl)-3-phenylprop-2-en-1-one
CID 67385176
(3-chloro-4-methylphenyl) (E)-3-phenylprop-2-enoate
CID 23010742
methyl 3-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]oxybenzoate
CID 7924254
(3,5-diaminophenyl) 3-phenylprop-2-enoate
CID 69435702
(E)-3-phenyl-1-[3-(trifluoromethoxy)phenyl]prop-2-en-1-one
CID 146008205
methyl 4-[(E)-3-(3-acetylphenoxy)-3-oxoprop-1-enyl]benzoate
CID 8840169

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-phenylprop-2-enoyl]oxybenzoic acid?
The IUPAC name of 3-[(E)-3-phenylprop-2-enoyl]oxybenzoic acid (CID 54854728) is 3-[(E)-3-phenylprop-2-enoyl]oxybenzoic acid.
What is the SMILES notation for 3-[(E)-3-phenylprop-2-enoyl]oxybenzoic acid?
The canonical SMILES for 3-[(E)-3-phenylprop-2-enoyl]oxybenzoic acid is O=C(/C=C/c1ccccc1)Oc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(E)-3-phenylprop-2-enoyl]oxybenzoic acid?
The InChIKey is PNUBCDNPBUXPTN-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H12O4/c17-15(10-9-12-5-2-1-3-6-12)20-14-8-4-7-13(11-14)16(18)19/h1-11H,(H,18,19)/b10-9+.
What are the key properties of 3-[(E)-3-phenylprop-2-enoyl]oxybenzoic acid?
3-[(E)-3-phenylprop-2-enoyl]oxybenzoic acid has a molecular weight of 268.27 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-phenylprop-2-enoyl]oxybenzoic acid is sourced from PubChem (CID 54854728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).