5-chloro-7-iodoquinolin-8-olate;copper(1+);2-[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]benzo[f]chromen-3-one;hydrate

C31H20ClCuINO6 — CID 86577575

IUPAC5-chloro-7-iodoquinolin-8-olate;copper(1+);2-[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]benzo[f]chromen-3-one;hydrate
SMILESO.O=C(/C=C/c1cccc(O)c1)c1cc2c(ccc3ccccc32)oc1=O.[Cu+].[O-]c1c(I)cc(Cl)c2cccnc12
InChIInChI=1S/C22H14O4.C9H5ClINO.Cu.H2O/c23-16-6-3-4-14(12-16)8-10-20(24)19-13-18-17-7-2-1-5-15(17)9-11-21(18)26-22(19)25;10-6-4-7(11)9(13)8-5(6)2-1-3-12-8;;/h1-13,23H;1-4,13H;;1H2/q;;+1;/p-1/b10-8+;;;
InChIKeyJMZYZJJVYFUWIK-WDMODZRLSA-M
MW728.41 g/mol
LogP6.29
Rot. Bonds3

About 5-chloro-7-iodoquinolin-8-olate;copper(1+);2-[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]benzo[f]chromen-3-one;hydrate

5-chloro-7-iodoquinolin-8-olate;copper(1+);2-[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]benzo[f]chromen-3-one;hydrate (PubChem CID 86577575) has the molecular formula C31H20ClCuINO6 and a molecular weight of 728.41 g/mol. Its IUPAC name is 5-chloro-7-iodoquinolin-8-olate;copper(1+);2-[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]benzo[f]chromen-3-one;hydrate.

Molecular Properties

Compound Name5-chloro-7-iodoquinolin-8-olate;copper(1+);2-[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]benzo[f]chromen-3-one;hydrate
PubChem CID86577575
Molecular FormulaC31H20ClCuINO6
Molecular Weight728.41 g/mol
Exact Mass726.93
IUPAC Name5-chloro-7-iodoquinolin-8-olate;copper(1+);2-[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]benzo[f]chromen-3-one;hydrate
SMILESO.O=C(/C=C/c1cccc(O)c1)c1cc2c(ccc3ccccc32)oc1=O.[Cu+].[O-]c1c(I)cc(Cl)c2cccnc12
InChIInChI=1S/C22H14O4.C9H5ClINO.Cu.H2O/c23-16-6-3-4-14(12-16)8-10-20(24)19-13-18-17-7-2-1-5-15(17)9-11-21(18)26-22(19)25;10-6-4-7(11)9(13)8-5(6)2-1-3-12-8;;/h1-13,23H;1-4,13H;;1H2/q;;+1;/p-1/b10-8+;;;
InChIKeyJMZYZJJVYFUWIK-WDMODZRLSA-M
XLogP6.29
TPSA134.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.41
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-[3-(4-nitrophenyl)prop-2-enoyl]benzo[f]chromen-3-one
CID 71334579
5-chloro-7-iodoquinolin-8-olate
CID 149159528
cerium(4+);tetrakis(5-chloro-7-iodoquinolin-8-olate)
CID 72708331
copper;3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]chromen-2-one;1,10-phenanthroline;pentahydrate
CID 139238275
7-(diethylamino)-3-[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]chromen-2-one
CID 25335918
(E)-1-(2-hydroxyphenyl)-3-(3-hydroxyphenyl)prop-2-en-1-one
CID 5270542
(E)-3-(2,3-dichlorophenyl)-N-(3-oxobenzo[f]chromen-2-yl)prop-2-enamide
CID 46496427
2-(3-chlorobenzoyl)benzo[f]chromen-3-one
CID 42637349
2-(3-iodobenzoyl)benzo[f]chromen-3-one
CID 42637353
2-iodobenzo[f]chromen-3-one
CID 71734520
N-(3-methyl-2-pyridinyl)-3-oxobenzo[f]chromene-2-carboxamide
CID 827865
3-[(E)-3-(3-nitrophenyl)prop-2-enoyl]chromen-2-one
CID 6010921

Frequently Asked Questions

What is the IUPAC name of 5-chloro-7-iodoquinolin-8-olate;copper(1+);2-[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]benzo[f]chromen-3-one;hydrate?
The IUPAC name of 5-chloro-7-iodoquinolin-8-olate;copper(1+);2-[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]benzo[f]chromen-3-one;hydrate (CID 86577575) is 5-chloro-7-iodoquinolin-8-olate;copper(1+);2-[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]benzo[f]chromen-3-one;hydrate.
What is the SMILES notation for 5-chloro-7-iodoquinolin-8-olate;copper(1+);2-[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]benzo[f]chromen-3-one;hydrate?
The canonical SMILES for 5-chloro-7-iodoquinolin-8-olate;copper(1+);2-[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]benzo[f]chromen-3-one;hydrate is O.O=C(/C=C/c1cccc(O)c1)c1cc2c(ccc3ccccc32)oc1=O.[Cu+].[O-]c1c(I)cc(Cl)c2cccnc12.
What is the InChIKey of 5-chloro-7-iodoquinolin-8-olate;copper(1+);2-[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]benzo[f]chromen-3-one;hydrate?
The InChIKey is JMZYZJJVYFUWIK-WDMODZRLSA-M. The full InChI is InChI=1S/C22H14O4.C9H5ClINO.Cu.H2O/c23-16-6-3-4-14(12-16)8-10-20(24)19-13-18-17-7-2-1-5-15(17)9-11-21(18)26-22(19)25;10-6-4-7(11)9(13)8-5(6)2-1-3-12-8;;/h1-13,23H;1-4,13H;;1H2/q;;+1;/p-1/b10-8+;;;.
What are the key properties of 5-chloro-7-iodoquinolin-8-olate;copper(1+);2-[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]benzo[f]chromen-3-one;hydrate?
5-chloro-7-iodoquinolin-8-olate;copper(1+);2-[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]benzo[f]chromen-3-one;hydrate has a molecular weight of 728.41 g/mol, XLogP of 6.29, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-7-iodoquinolin-8-olate;copper(1+);2-[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]benzo[f]chromen-3-one;hydrate is sourced from PubChem (CID 86577575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).