3-acetylchromen-2-one;(4-formylphenyl)boronic acid;[4-[(E)-3-oxo-3-(2-oxochromen-3-yl)prop-1-enyl]phenyl]boronic acid

C36H28B2O11 — CID 160520806

IUPAC3-acetylchromen-2-one;(4-formylphenyl)boronic acid;[4-[(E)-3-oxo-3-(2-oxochromen-3-yl)prop-1-enyl]phenyl]boronic acid
SMILESCC(=O)c1cc2ccccc2oc1=O.O=C(/C=C/c1ccc(B(O)O)cc1)c1cc2ccccc2oc1=O.O=Cc1ccc(B(O)O)cc1
InChIInChI=1S/C18H13BO5.C11H8O3.C7H7BO3/c20-16(10-7-12-5-8-14(9-6-12)19(22)23)15-11-13-3-1-2-4-17(13)24-18(15)21;1-7(12)9-6-8-4-2-3-5-10(8)14-11(9)13;9-5-6-1-3-7(4-2-6)8(10)11/h1-11,22-23H;2-6H,1H3;1-5,10-11H/b10-7+;;
InChIKeyQUFYFQQEORFKLE-WRQJSNHTSA-N
MW658.23 g/mol
LogP2.54
Rot. Bonds7

About 3-acetylchromen-2-one;(4-formylphenyl)boronic acid;[4-[(E)-3-oxo-3-(2-oxochromen-3-yl)prop-1-enyl]phenyl]boronic acid

3-acetylchromen-2-one;(4-formylphenyl)boronic acid;[4-[(E)-3-oxo-3-(2-oxochromen-3-yl)prop-1-enyl]phenyl]boronic acid (PubChem CID 160520806) has the molecular formula C36H28B2O11 and a molecular weight of 658.23 g/mol. Its IUPAC name is 3-acetylchromen-2-one;(4-formylphenyl)boronic acid;[4-[(E)-3-oxo-3-(2-oxochromen-3-yl)prop-1-enyl]phenyl]boronic acid.

Molecular Properties

Compound Name3-acetylchromen-2-one;(4-formylphenyl)boronic acid;[4-[(E)-3-oxo-3-(2-oxochromen-3-yl)prop-1-enyl]phenyl]boronic acid
PubChem CID160520806
Molecular FormulaC36H28B2O11
Molecular Weight658.23 g/mol
Exact Mass658.18
IUPAC Name3-acetylchromen-2-one;(4-formylphenyl)boronic acid;[4-[(E)-3-oxo-3-(2-oxochromen-3-yl)prop-1-enyl]phenyl]boronic acid
SMILESCC(=O)c1cc2ccccc2oc1=O.O=C(/C=C/c1ccc(B(O)O)cc1)c1cc2ccccc2oc1=O.O=Cc1ccc(B(O)O)cc1
InChIInChI=1S/C18H13BO5.C11H8O3.C7H7BO3/c20-16(10-7-12-5-8-14(9-6-12)19(22)23)15-11-13-3-1-2-4-17(13)24-18(15)21;1-7(12)9-6-8-4-2-3-5-10(8)14-11(9)13;9-5-6-1-3-7(4-2-6)8(10)11/h1-11,22-23H;2-6H,1H3;1-5,10-11H/b10-7+;;
InChIKeyQUFYFQQEORFKLE-WRQJSNHTSA-N
XLogP2.54
TPSA192.55 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.23
LogP ≤ 52.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[(E)-3-[4-(N-phenylanilino)phenyl]prop-2-enoyl]chromen-2-one
CID 87326307
3-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]chromen-2-one
CID 7066931
3-[(E)-3-(3-nitrophenyl)prop-2-enoyl]chromen-2-one
CID 6010921
3-[(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]chromen-2-one
CID 8829049
3-[(E)-3-[2-(dimethylamino)phenyl]prop-2-enoyl]chromen-2-one
CID 22365756
2-[2-methoxy-4-[(E)-3-oxo-3-(2-oxochromen-3-yl)prop-1-enyl]phenoxy]acetonitrile
CID 8829069
3-[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]chromen-2-one
CID 177419808
3-[(E)-3-(1,3-dimethylpyrazol-4-yl)prop-2-enoyl]chromen-2-one
CID 53491221
3-[(E)-3-[3-(3-methylbutoxy)phenyl]prop-2-enoyl]chromen-2-one
CID 135391714
6-chloro-3-[(E)-3-(4-methylphenyl)prop-2-enoyl]chromen-2-one
CID 6266245
2-oxochromene-3-carboxylic acid
CID 161011590
copper;3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]chromen-2-one;1,10-phenanthroline;pentahydrate
CID 139238275

Frequently Asked Questions

What is the IUPAC name of 3-acetylchromen-2-one;(4-formylphenyl)boronic acid;[4-[(E)-3-oxo-3-(2-oxochromen-3-yl)prop-1-enyl]phenyl]boronic acid?
The IUPAC name of 3-acetylchromen-2-one;(4-formylphenyl)boronic acid;[4-[(E)-3-oxo-3-(2-oxochromen-3-yl)prop-1-enyl]phenyl]boronic acid (CID 160520806) is 3-acetylchromen-2-one;(4-formylphenyl)boronic acid;[4-[(E)-3-oxo-3-(2-oxochromen-3-yl)prop-1-enyl]phenyl]boronic acid.
What is the SMILES notation for 3-acetylchromen-2-one;(4-formylphenyl)boronic acid;[4-[(E)-3-oxo-3-(2-oxochromen-3-yl)prop-1-enyl]phenyl]boronic acid?
The canonical SMILES for 3-acetylchromen-2-one;(4-formylphenyl)boronic acid;[4-[(E)-3-oxo-3-(2-oxochromen-3-yl)prop-1-enyl]phenyl]boronic acid is CC(=O)c1cc2ccccc2oc1=O.O=C(/C=C/c1ccc(B(O)O)cc1)c1cc2ccccc2oc1=O.O=Cc1ccc(B(O)O)cc1.
What is the InChIKey of 3-acetylchromen-2-one;(4-formylphenyl)boronic acid;[4-[(E)-3-oxo-3-(2-oxochromen-3-yl)prop-1-enyl]phenyl]boronic acid?
The InChIKey is QUFYFQQEORFKLE-WRQJSNHTSA-N. The full InChI is InChI=1S/C18H13BO5.C11H8O3.C7H7BO3/c20-16(10-7-12-5-8-14(9-6-12)19(22)23)15-11-13-3-1-2-4-17(13)24-18(15)21;1-7(12)9-6-8-4-2-3-5-10(8)14-11(9)13;9-5-6-1-3-7(4-2-6)8(10)11/h1-11,22-23H;2-6H,1H3;1-5,10-11H/b10-7+;;.
What are the key properties of 3-acetylchromen-2-one;(4-formylphenyl)boronic acid;[4-[(E)-3-oxo-3-(2-oxochromen-3-yl)prop-1-enyl]phenyl]boronic acid?
3-acetylchromen-2-one;(4-formylphenyl)boronic acid;[4-[(E)-3-oxo-3-(2-oxochromen-3-yl)prop-1-enyl]phenyl]boronic acid has a molecular weight of 658.23 g/mol, XLogP of 2.54, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetylchromen-2-one;(4-formylphenyl)boronic acid;[4-[(E)-3-oxo-3-(2-oxochromen-3-yl)prop-1-enyl]phenyl]boronic acid is sourced from PubChem (CID 160520806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).