copper;3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]chromen-2-one;1,10-phenanthroline;pentahydrate

C31H32CuN2O10 — CID 139238275

IUPACcopper;3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]chromen-2-one;1,10-phenanthroline;pentahydrate
SMILESCOc1cc(/C=C/C(=O)c2cc3ccccc3oc2=O)ccc1O.O.O.O.O.O.[Cu].c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C19H14O5.C12H8N2.Cu.5H2O/c1-23-18-10-12(7-9-16(18)21)6-8-15(20)14-11-13-4-2-3-5-17(13)24-19(14)22;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;;;;;/h2-11,21H,1H3;1-8H;;5*1H2/b8-6+;;;;;;;
InChIKeyNHNWHUHOHZHZOH-BQETZVOISA-N
MW656.15 g/mol
LogP2.06
Rot. Bonds4

About copper;3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]chromen-2-one;1,10-phenanthroline;pentahydrate

copper;3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]chromen-2-one;1,10-phenanthroline;pentahydrate (PubChem CID 139238275) has the molecular formula C31H32CuN2O10 and a molecular weight of 656.15 g/mol. Its IUPAC name is copper;3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]chromen-2-one;1,10-phenanthroline;pentahydrate.

Molecular Properties

Compound Namecopper;3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]chromen-2-one;1,10-phenanthroline;pentahydrate
PubChem CID139238275
Molecular FormulaC31H32CuN2O10
Molecular Weight656.15 g/mol
Exact Mass655.14
IUPAC Namecopper;3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]chromen-2-one;1,10-phenanthroline;pentahydrate
SMILESCOc1cc(/C=C/C(=O)c2cc3ccccc3oc2=O)ccc1O.O.O.O.O.O.[Cu].c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C19H14O5.C12H8N2.Cu.5H2O/c1-23-18-10-12(7-9-16(18)21)6-8-15(20)14-11-13-4-2-3-5-17(13)24-19(14)22;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;;;;;/h2-11,21H,1H3;1-8H;;5*1H2/b8-6+;;;;;;;
InChIKeyNHNWHUHOHZHZOH-BQETZVOISA-N
XLogP2.06
TPSA260.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.15
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze copper;3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]chromen-2-one;1,10-phenanthroline;pentahydrate with MolForge

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Related Compounds

3-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]chromen-2-one
CID 7066931
3-[(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]chromen-2-one
CID 8829049
2-[2-methoxy-4-[(E)-3-oxo-3-(2-oxochromen-3-yl)prop-1-enyl]phenoxy]acetonitrile
CID 8829069
(2-oxochromen-3-yl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 102460368
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-oxochromene-3-carboxamide
CID 135457356
3-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]-7-methoxychromen-2-one
CID 46369190
(E)-3-(4-hydroxy-3-methoxyphenyl)-1-(2-methylphenyl)prop-2-en-1-one
CID 9448318
(E)-1-(1-benzofuran-2-yl)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-en-1-one
CID 6019404
3-[(E)-3-[4-(N-phenylanilino)phenyl]prop-2-enoyl]chromen-2-one
CID 87326307
1-(2,5-dihydroxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 3981090
3-[(E)-3-[3-(3-methylbutoxy)phenyl]prop-2-enoyl]chromen-2-one
CID 135391714
2-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]pyrido[2,3-d][1,3]oxazin-4-one
CID 137255393

Frequently Asked Questions

What is the IUPAC name of copper;3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]chromen-2-one;1,10-phenanthroline;pentahydrate?
The IUPAC name of copper;3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]chromen-2-one;1,10-phenanthroline;pentahydrate (CID 139238275) is copper;3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]chromen-2-one;1,10-phenanthroline;pentahydrate.
What is the SMILES notation for copper;3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]chromen-2-one;1,10-phenanthroline;pentahydrate?
The canonical SMILES for copper;3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]chromen-2-one;1,10-phenanthroline;pentahydrate is COc1cc(/C=C/C(=O)c2cc3ccccc3oc2=O)ccc1O.O.O.O.O.O.[Cu].c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of copper;3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]chromen-2-one;1,10-phenanthroline;pentahydrate?
The InChIKey is NHNWHUHOHZHZOH-BQETZVOISA-N. The full InChI is InChI=1S/C19H14O5.C12H8N2.Cu.5H2O/c1-23-18-10-12(7-9-16(18)21)6-8-15(20)14-11-13-4-2-3-5-17(13)24-19(14)22;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;;;;;/h2-11,21H,1H3;1-8H;;5*1H2/b8-6+;;;;;;;.
What are the key properties of copper;3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]chromen-2-one;1,10-phenanthroline;pentahydrate?
copper;3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]chromen-2-one;1,10-phenanthroline;pentahydrate has a molecular weight of 656.15 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for copper;3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]chromen-2-one;1,10-phenanthroline;pentahydrate is sourced from PubChem (CID 139238275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).