(E)-3-oxo-5-(4-phenoxyphenyl)pent-4-enoic acid

C17H14O4 — CID 174998337

IUPAC(E)-3-oxo-5-(4-phenoxyphenyl)pent-4-enoic acid
SMILESO=C(O)CC(=O)/C=C/c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C17H14O4/c18-14(12-17(19)20)9-6-13-7-10-16(11-8-13)21-15-4-2-1-3-5-15/h1-11H,12H2,(H,19,20)/b9-6+
InChIKeyIEEUZBININHQNM-RMKNXTFCSA-N
MW282.30 g/mol
LogP3.54
Rot. Bonds6

About (E)-3-oxo-5-(4-phenoxyphenyl)pent-4-enoic acid

(E)-3-oxo-5-(4-phenoxyphenyl)pent-4-enoic acid (PubChem CID 174998337) has the molecular formula C17H14O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is (E)-3-oxo-5-(4-phenoxyphenyl)pent-4-enoic acid.

Molecular Properties

Compound Name(E)-3-oxo-5-(4-phenoxyphenyl)pent-4-enoic acid
PubChem CID174998337
Molecular FormulaC17H14O4
Molecular Weight282.30 g/mol
Exact Mass282.09
IUPAC Name(E)-3-oxo-5-(4-phenoxyphenyl)pent-4-enoic acid
SMILESO=C(O)CC(=O)/C=C/c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C17H14O4/c18-14(12-17(19)20)9-6-13-7-10-16(11-8-13)21-15-4-2-1-3-5-15/h1-11H,12H2,(H,19,20)/b9-6+
InChIKeyIEEUZBININHQNM-RMKNXTFCSA-N
XLogP3.54
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(E)-N-hydroxy-3-(4-phenoxyphenyl)prop-2-enamide
CID 155562725
3-(4-phenoxyphenyl)prop-2-enoyl chloride
CID 142711517
(E)-3-(4-phenoxyphenyl)-1-phenylprop-2-en-1-one
CID 6440216
(E)-3-[4-[(E)-3-oxo-3-(4-phenoxyphenyl)prop-1-enyl]phenyl]-1-(4-phenoxyphenyl)prop-2-en-1-one
CID 171358471
[4-[(1E,6E)-7-(4-benzoyloxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl] benzoate
CID 45276598
(E)-3-[4-(4-phenoxybenzoyl)phenyl]prop-2-enoic acid
CID 11501077
(E)-1-(4-phenoxyphenyl)-3-phenylprop-2-en-1-one
CID 5355679
(E)-2,4-dioxo-6-phenylhex-5-enal
CID 144721272
1-phenoxy-4-(2-phenylethenyl)benzene
CID 175482284
2,4-dioxo-6-phenylhex-5-enoic acid
CID 54380615
(1E,6E)-1,7-bis(4-ethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 11143033
(E)-3-(4-methylphenyl)-N-(4-phenoxyphenyl)prop-2-enamide
CID 898659

Frequently Asked Questions

What is the IUPAC name of (E)-3-oxo-5-(4-phenoxyphenyl)pent-4-enoic acid?
The IUPAC name of (E)-3-oxo-5-(4-phenoxyphenyl)pent-4-enoic acid (CID 174998337) is (E)-3-oxo-5-(4-phenoxyphenyl)pent-4-enoic acid.
What is the SMILES notation for (E)-3-oxo-5-(4-phenoxyphenyl)pent-4-enoic acid?
The canonical SMILES for (E)-3-oxo-5-(4-phenoxyphenyl)pent-4-enoic acid is O=C(O)CC(=O)/C=C/c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of (E)-3-oxo-5-(4-phenoxyphenyl)pent-4-enoic acid?
The InChIKey is IEEUZBININHQNM-RMKNXTFCSA-N. The full InChI is InChI=1S/C17H14O4/c18-14(12-17(19)20)9-6-13-7-10-16(11-8-13)21-15-4-2-1-3-5-15/h1-11H,12H2,(H,19,20)/b9-6+.
What are the key properties of (E)-3-oxo-5-(4-phenoxyphenyl)pent-4-enoic acid?
(E)-3-oxo-5-(4-phenoxyphenyl)pent-4-enoic acid has a molecular weight of 282.30 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-oxo-5-(4-phenoxyphenyl)pent-4-enoic acid is sourced from PubChem (CID 174998337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).