4-oxo-5-[(E)-4-phenylbut-1-enyl]pyran-2-carboxylic acid

C16H14O4 — CID 59364486

IUPAC4-oxo-5-[(E)-4-phenylbut-1-enyl]pyran-2-carboxylic acid
SMILESO=C(O)c1cc(=O)c(/C=C/CCc2ccccc2)co1
InChIInChI=1S/C16H14O4/c17-14-10-15(16(18)19)20-11-13(14)9-5-4-8-12-6-2-1-3-7-12/h1-3,5-7,9-11H,4,8H2,(H,18,19)/b9-5+
InChIKeySFJWPCVANJPCOR-WEVVVXLNSA-N
MW270.28 g/mol
LogP2.98
Rot. Bonds5

About 4-oxo-5-[(E)-4-phenylbut-1-enyl]pyran-2-carboxylic acid

4-oxo-5-[(E)-4-phenylbut-1-enyl]pyran-2-carboxylic acid (PubChem CID 59364486) has the molecular formula C16H14O4 and a molecular weight of 270.28 g/mol. Its IUPAC name is 4-oxo-5-[(E)-4-phenylbut-1-enyl]pyran-2-carboxylic acid.

Molecular Properties

Compound Name4-oxo-5-[(E)-4-phenylbut-1-enyl]pyran-2-carboxylic acid
PubChem CID59364486
Molecular FormulaC16H14O4
Molecular Weight270.28 g/mol
Exact Mass270.09
IUPAC Name4-oxo-5-[(E)-4-phenylbut-1-enyl]pyran-2-carboxylic acid
SMILESO=C(O)c1cc(=O)c(/C=C/CCc2ccccc2)co1
InChIInChI=1S/C16H14O4/c17-14-10-15(16(18)19)20-11-13(14)9-5-4-8-12-6-2-1-3-7-12/h1-3,5-7,9-11H,4,8H2,(H,18,19)/b9-5+
InChIKeySFJWPCVANJPCOR-WEVVVXLNSA-N
XLogP2.98
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-phenyl-4-[(E)-4-phenylbut-1-enyl]furan-2-carbohydrazide
CID 68862205
(Z)-2-methyl-7-phenylhept-4-en-3-one
CID 101116591
2-[(E)-4-phenylbut-1-enyl]furan
CID 169432346
2-[(E)-4-phenylbut-1-enyl]-3-propan-2-ylnaphthalene
CID 100923173
S-(furan-2-ylmethyl) (E)-5-phenylpent-2-enethioate
CID 11140251
(E)-N-methyl-5-phenylpent-2-enamide
CID 11321418
(E)-1,7-diphenylhept-4-en-3-one;ethane
CID 91159824
4-[(E)-4-phenylbut-1-enyl]benzene-1,2-diol
CID 19968506
1-isocyano-2-[(E)-4-phenylbut-1-enyl]benzene
CID 101169425
2-nitro-4-(4-phenylbut-1-enyl)benzoic acid
CID 67344513
[2-[(E)-4-phenylbut-1-enyl]-4-(2-phenylethoxy)phenyl]boronic acid
CID 58343944
2-tert-butyl-3-[(E)-4-phenylbut-1-enyl]naphthalene
CID 100923189

Frequently Asked Questions

What is the IUPAC name of 4-oxo-5-[(E)-4-phenylbut-1-enyl]pyran-2-carboxylic acid?
The IUPAC name of 4-oxo-5-[(E)-4-phenylbut-1-enyl]pyran-2-carboxylic acid (CID 59364486) is 4-oxo-5-[(E)-4-phenylbut-1-enyl]pyran-2-carboxylic acid.
What is the SMILES notation for 4-oxo-5-[(E)-4-phenylbut-1-enyl]pyran-2-carboxylic acid?
The canonical SMILES for 4-oxo-5-[(E)-4-phenylbut-1-enyl]pyran-2-carboxylic acid is O=C(O)c1cc(=O)c(/C=C/CCc2ccccc2)co1.
What is the InChIKey of 4-oxo-5-[(E)-4-phenylbut-1-enyl]pyran-2-carboxylic acid?
The InChIKey is SFJWPCVANJPCOR-WEVVVXLNSA-N. The full InChI is InChI=1S/C16H14O4/c17-14-10-15(16(18)19)20-11-13(14)9-5-4-8-12-6-2-1-3-7-12/h1-3,5-7,9-11H,4,8H2,(H,18,19)/b9-5+.
What are the key properties of 4-oxo-5-[(E)-4-phenylbut-1-enyl]pyran-2-carboxylic acid?
4-oxo-5-[(E)-4-phenylbut-1-enyl]pyran-2-carboxylic acid has a molecular weight of 270.28 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-5-[(E)-4-phenylbut-1-enyl]pyran-2-carboxylic acid is sourced from PubChem (CID 59364486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).