potassium 2-oxo-3-(3-oxo-1-phenylbutyl)chromen-4-olate

C19H15KO4 — CID 23706212

IUPACpotassium 2-oxo-3-(3-oxo-1-phenylbutyl)chromen-4-olate
SMILESCC(=O)CC(c1ccccc1)c1c([O-])c2ccccc2oc1=O.[K+]
InChIInChI=1S/C19H16O4.K/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22;/h2-10,15,21H,11H2,1H3;/q;+1/p-1
InChIKeyWSHYKIAQCMIPTB-UHFFFAOYSA-M
MW346.42 g/mol
LogP-0.02
Rot. Bonds4

About potassium 2-oxo-3-(3-oxo-1-phenylbutyl)chromen-4-olate

potassium 2-oxo-3-(3-oxo-1-phenylbutyl)chromen-4-olate (PubChem CID 23706212) has the molecular formula C19H15KO4 and a molecular weight of 346.42 g/mol. Its IUPAC name is potassium 2-oxo-3-(3-oxo-1-phenylbutyl)chromen-4-olate.

Molecular Properties

Compound Namepotassium 2-oxo-3-(3-oxo-1-phenylbutyl)chromen-4-olate
PubChem CID23706212
Molecular FormulaC19H15KO4
Molecular Weight346.42 g/mol
Exact Mass346.06
IUPAC Namepotassium 2-oxo-3-(3-oxo-1-phenylbutyl)chromen-4-olate
SMILESCC(=O)CC(c1ccccc1)c1c([O-])c2ccccc2oc1=O.[K+]
InChIInChI=1S/C19H16O4.K/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22;/h2-10,15,21H,11H2,1H3;/q;+1/p-1
InChIKeyWSHYKIAQCMIPTB-UHFFFAOYSA-M
XLogP-0.02
TPSA70.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 5-0.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Warfarin
CID 54678486
Dicoumarol
CID 54676038
Phenprocoumon
CID 54680692
Warfarin Sodium
CID 16204922
Coumatetralyl
CID 54678504
(+-)-Coumachlor
CID 54682651
(S)-Warfarin
CID 54688261
Cyclocumarol
CID 10606
(R)-Warfarin
CID 54684598
S,R-Warfarin alcohol
CID 54723704
L-152,804
CID 3765615
3,3'-(4-Isopropylbenzylidene)bis(4-hydroxycoumarin)
CID 54677783

Frequently Asked Questions

What is the IUPAC name of potassium 2-oxo-3-(3-oxo-1-phenylbutyl)chromen-4-olate?
The IUPAC name of potassium 2-oxo-3-(3-oxo-1-phenylbutyl)chromen-4-olate (CID 23706212) is potassium 2-oxo-3-(3-oxo-1-phenylbutyl)chromen-4-olate.
What is the SMILES notation for potassium 2-oxo-3-(3-oxo-1-phenylbutyl)chromen-4-olate?
The canonical SMILES for potassium 2-oxo-3-(3-oxo-1-phenylbutyl)chromen-4-olate is CC(=O)CC(c1ccccc1)c1c([O-])c2ccccc2oc1=O.[K+].
What is the InChIKey of potassium 2-oxo-3-(3-oxo-1-phenylbutyl)chromen-4-olate?
The InChIKey is WSHYKIAQCMIPTB-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H16O4.K/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22;/h2-10,15,21H,11H2,1H3;/q;+1/p-1.
What are the key properties of potassium 2-oxo-3-(3-oxo-1-phenylbutyl)chromen-4-olate?
potassium 2-oxo-3-(3-oxo-1-phenylbutyl)chromen-4-olate has a molecular weight of 346.42 g/mol, XLogP of -0.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-oxo-3-(3-oxo-1-phenylbutyl)chromen-4-olate is sourced from PubChem (CID 23706212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).