2-[3-oxo-3-(3-phenylprop-2-enoyloxy)prop-1-enyl]benzoic acid

C19H14O5 — CID 173274386

IUPAC2-[3-oxo-3-(3-phenylprop-2-enoyloxy)prop-1-enyl]benzoic acid
SMILESO=C(C=Cc1ccccc1)OC(=O)C=Cc1ccccc1C(=O)O
InChIInChI=1S/C19H14O5/c20-17(12-10-14-6-2-1-3-7-14)24-18(21)13-11-15-8-4-5-9-16(15)19(22)23/h1-13H,(H,22,23)
InChIKeyZSXMUPLNRDBXPZ-UHFFFAOYSA-N
MW322.32 g/mol
LogP3.18
Rot. Bonds5

About 2-[3-oxo-3-(3-phenylprop-2-enoyloxy)prop-1-enyl]benzoic acid

2-[3-oxo-3-(3-phenylprop-2-enoyloxy)prop-1-enyl]benzoic acid (PubChem CID 173274386) has the molecular formula C19H14O5 and a molecular weight of 322.32 g/mol. Its IUPAC name is 2-[3-oxo-3-(3-phenylprop-2-enoyloxy)prop-1-enyl]benzoic acid.

Molecular Properties

Compound Name2-[3-oxo-3-(3-phenylprop-2-enoyloxy)prop-1-enyl]benzoic acid
PubChem CID173274386
Molecular FormulaC19H14O5
Molecular Weight322.32 g/mol
Exact Mass322.08
IUPAC Name2-[3-oxo-3-(3-phenylprop-2-enoyloxy)prop-1-enyl]benzoic acid
SMILESO=C(C=Cc1ccccc1)OC(=O)C=Cc1ccccc1C(=O)O
InChIInChI=1S/C19H14O5/c20-17(12-10-14-6-2-1-3-7-14)24-18(21)13-11-15-8-4-5-9-16(15)19(22)23/h1-13H,(H,22,23)
InChIKeyZSXMUPLNRDBXPZ-UHFFFAOYSA-N
XLogP3.18
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

acetyl 3-phenylprop-2-enoate
CID 57206996
1,2-diphenylethenyl 3-phenylprop-2-enoate
CID 90922275
2-[(E)-2-(4-phenylphenyl)ethenyl]benzoic acid
CID 46868614
2-[2-(2-bromophenyl)ethenyl]benzoic acid
CID 54475842
[(E)-1-chloro-2-phenylethenyl] (E)-3-phenylprop-2-enoate
CID 11173647
lanthanum;(E)-3-phenylprop-2-eneperoxoic acid
CID 122589716
amino 3-phenylprop-2-enoate
CID 67189797
dimethyl benzene-1,2-dicarboxylate;methyl (E)-3-phenylprop-2-enoate
CID 19966781
[(E)-4-oxo-4-phenylbut-2-en-2-yl] 3-phenylprop-2-enoate
CID 169006927
[3,5-bis[[(E)-3-phenylprop-2-enoyl]oxy]phenyl] (E)-3-phenylprop-2-enoate
CID 59860900
2-phenylethenyl 3-phenylprop-2-enoate
CID 56982570
5-bromo-2-[(E)-3-phenylprop-2-enoyl]oxybenzoic acid
CID 54854493

Frequently Asked Questions

What is the IUPAC name of 2-[3-oxo-3-(3-phenylprop-2-enoyloxy)prop-1-enyl]benzoic acid?
The IUPAC name of 2-[3-oxo-3-(3-phenylprop-2-enoyloxy)prop-1-enyl]benzoic acid (CID 173274386) is 2-[3-oxo-3-(3-phenylprop-2-enoyloxy)prop-1-enyl]benzoic acid.
What is the SMILES notation for 2-[3-oxo-3-(3-phenylprop-2-enoyloxy)prop-1-enyl]benzoic acid?
The canonical SMILES for 2-[3-oxo-3-(3-phenylprop-2-enoyloxy)prop-1-enyl]benzoic acid is O=C(C=Cc1ccccc1)OC(=O)C=Cc1ccccc1C(=O)O.
What is the InChIKey of 2-[3-oxo-3-(3-phenylprop-2-enoyloxy)prop-1-enyl]benzoic acid?
The InChIKey is ZSXMUPLNRDBXPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14O5/c20-17(12-10-14-6-2-1-3-7-14)24-18(21)13-11-15-8-4-5-9-16(15)19(22)23/h1-13H,(H,22,23).
What are the key properties of 2-[3-oxo-3-(3-phenylprop-2-enoyloxy)prop-1-enyl]benzoic acid?
2-[3-oxo-3-(3-phenylprop-2-enoyloxy)prop-1-enyl]benzoic acid has a molecular weight of 322.32 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-oxo-3-(3-phenylprop-2-enoyloxy)prop-1-enyl]benzoic acid is sourced from PubChem (CID 173274386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).