[2-(3,4-dichlorophenyl)-3-[(3,4-dichlorophenyl)methylidene]-4-oxochromen-6-yl] dihydrogen phosphate

C22H13Cl4O6P — CID 70356527

IUPAC[2-(3,4-dichlorophenyl)-3-[(3,4-dichlorophenyl)methylidene]-4-oxochromen-6-yl] dihydrogen phosphate
SMILESO=C1C(=Cc2ccc(Cl)c(Cl)c2)C(c2ccc(Cl)c(Cl)c2)Oc2ccc(OP(=O)(O)O)cc21
InChIInChI=1S/C22H13Cl4O6P/c23-16-4-1-11(8-18(16)25)7-15-21(27)14-10-13(32-33(28,29)30)3-6-20(14)31-22(15)12-2-5-17(24)19(26)9-12/h1-10,22H,(H2,28,29,30)
InChIKeyPJSVXPNIPWHLCA-UHFFFAOYSA-N
MW546.13 g/mol
LogP7.17
Rot. Bonds4

About [2-(3,4-dichlorophenyl)-3-[(3,4-dichlorophenyl)methylidene]-4-oxochromen-6-yl] dihydrogen phosphate

[2-(3,4-dichlorophenyl)-3-[(3,4-dichlorophenyl)methylidene]-4-oxochromen-6-yl] dihydrogen phosphate (PubChem CID 70356527) has the molecular formula C22H13Cl4O6P and a molecular weight of 546.13 g/mol. Its IUPAC name is [2-(3,4-dichlorophenyl)-3-[(3,4-dichlorophenyl)methylidene]-4-oxochromen-6-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-(3,4-dichlorophenyl)-3-[(3,4-dichlorophenyl)methylidene]-4-oxochromen-6-yl] dihydrogen phosphate
PubChem CID70356527
Molecular FormulaC22H13Cl4O6P
Molecular Weight546.13 g/mol
Exact Mass543.92
IUPAC Name[2-(3,4-dichlorophenyl)-3-[(3,4-dichlorophenyl)methylidene]-4-oxochromen-6-yl] dihydrogen phosphate
SMILESO=C1C(=Cc2ccc(Cl)c(Cl)c2)C(c2ccc(Cl)c(Cl)c2)Oc2ccc(OP(=O)(O)O)cc21
InChIInChI=1S/C22H13Cl4O6P/c23-16-4-1-11(8-18(16)25)7-15-21(27)14-10-13(32-33(28,29)30)3-6-20(14)31-22(15)12-2-5-17(24)19(26)9-12/h1-10,22H,(H2,28,29,30)
InChIKeyPJSVXPNIPWHLCA-UHFFFAOYSA-N
XLogP7.17
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.13
LogP ≤ 57.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Chlorophenyl)-6-hydroxy-8-prop-2-enyl-2,3-dihydrochromen-4-one
CID 44589128
6-[(3-Chlorophenyl)methoxy]chromen-4-one
CID 57379749
6-[(4-Chlorophenyl)methoxy]chromen-4-one
CID 57379750
(E)-1-(3,4-dichlorophenyl)-3-(6-methoxy-2H-chromen-3-yl)prop-2-en-1-one
CID 118712283
(3E)-3-[(4-chlorophenyl)methylidene]-2-phenylchromen-4-one
CID 5713285
(3Z)-3-[(4-chlorophenyl)methylidene]-2-phenylchromen-4-one
CID 5922786
3-[(3,4-Dichlorophenyl)methyl]-2-phenylchromen-4-one
CID 2728980
3-[(3-Chlorophenyl)methylidene]-2-phenylchromen-4-one
CID 2802334
2-(4-Chlorophenyl)-6-methoxy-2,3-dihydrochromen-4-one
CID 57418583
Lyase, citrate
CID 161454861
2-[(3,4-Dichlorophenyl)methyl]-6-fluoro-2,3-dihydrochromen-4-one
CID 13850029
(3E)-6-chloro-3-[[3-[2-(4-chlorophenyl)-2-oxoethoxy]phenyl]methylidene]chromen-4-one
CID 45028757

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dichlorophenyl)-3-[(3,4-dichlorophenyl)methylidene]-4-oxochromen-6-yl] dihydrogen phosphate?
The IUPAC name of [2-(3,4-dichlorophenyl)-3-[(3,4-dichlorophenyl)methylidene]-4-oxochromen-6-yl] dihydrogen phosphate (CID 70356527) is [2-(3,4-dichlorophenyl)-3-[(3,4-dichlorophenyl)methylidene]-4-oxochromen-6-yl] dihydrogen phosphate.
What is the SMILES notation for [2-(3,4-dichlorophenyl)-3-[(3,4-dichlorophenyl)methylidene]-4-oxochromen-6-yl] dihydrogen phosphate?
The canonical SMILES for [2-(3,4-dichlorophenyl)-3-[(3,4-dichlorophenyl)methylidene]-4-oxochromen-6-yl] dihydrogen phosphate is O=C1C(=Cc2ccc(Cl)c(Cl)c2)C(c2ccc(Cl)c(Cl)c2)Oc2ccc(OP(=O)(O)O)cc21.
What is the InChIKey of [2-(3,4-dichlorophenyl)-3-[(3,4-dichlorophenyl)methylidene]-4-oxochromen-6-yl] dihydrogen phosphate?
The InChIKey is PJSVXPNIPWHLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13Cl4O6P/c23-16-4-1-11(8-18(16)25)7-15-21(27)14-10-13(32-33(28,29)30)3-6-20(14)31-22(15)12-2-5-17(24)19(26)9-12/h1-10,22H,(H2,28,29,30).
What are the key properties of [2-(3,4-dichlorophenyl)-3-[(3,4-dichlorophenyl)methylidene]-4-oxochromen-6-yl] dihydrogen phosphate?
[2-(3,4-dichlorophenyl)-3-[(3,4-dichlorophenyl)methylidene]-4-oxochromen-6-yl] dihydrogen phosphate has a molecular weight of 546.13 g/mol, XLogP of 7.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dichlorophenyl)-3-[(3,4-dichlorophenyl)methylidene]-4-oxochromen-6-yl] dihydrogen phosphate is sourced from PubChem (CID 70356527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).