2-[(Z)-1-(dimethylamino)-3-oxobut-1-en-2-yl]xanthen-9-one

C19H17NO3 — CID 15643867

IUPAC2-[(Z)-1-(dimethylamino)-3-oxobut-1-en-2-yl]xanthen-9-one
SMILESCC(=O)/C(=C\N(C)C)c1ccc2oc3ccccc3c(=O)c2c1
InChIInChI=1S/C19H17NO3/c1-12(21)16(11-20(2)3)13-8-9-18-15(10-13)19(22)14-6-4-5-7-17(14)23-18/h4-11H,1-3H3/b16-11+
InChIKeyYMUODKVBAVOENG-LFIBNONCSA-N
MW307.35 g/mol
LogP3.44
Rot. Bonds3

About 2-[(Z)-1-(dimethylamino)-3-oxobut-1-en-2-yl]xanthen-9-one

2-[(Z)-1-(dimethylamino)-3-oxobut-1-en-2-yl]xanthen-9-one (PubChem CID 15643867) has the molecular formula C19H17NO3 and a molecular weight of 307.35 g/mol. Its IUPAC name is 2-[(Z)-1-(dimethylamino)-3-oxobut-1-en-2-yl]xanthen-9-one.

Molecular Properties

Compound Name2-[(Z)-1-(dimethylamino)-3-oxobut-1-en-2-yl]xanthen-9-one
PubChem CID15643867
Molecular FormulaC19H17NO3
Molecular Weight307.35 g/mol
Exact Mass307.12
IUPAC Name2-[(Z)-1-(dimethylamino)-3-oxobut-1-en-2-yl]xanthen-9-one
SMILESCC(=O)/C(=C\N(C)C)c1ccc2oc3ccccc3c(=O)c2c1
InChIInChI=1S/C19H17NO3/c1-12(21)16(11-20(2)3)13-8-9-18-15(10-13)19(22)14-6-4-5-7-17(14)23-18/h4-11H,1-3H3/b16-11+
InChIKeyYMUODKVBAVOENG-LFIBNONCSA-N
XLogP3.44
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 2-[(Z)-1-(dimethylamino)-3-oxobut-1-en-2-yl]xanthen-9-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(Z)-1-(dimethylamino)-3-oxobut-1-en-2-yl]oxy-2-methoxyxanthen-9-one
CID 172638321
N-(9-oxoxanthen-2-yl)acetamide
CID 72793124
2-methylxanthen-9-one;xanthen-9-one
CID 70546954
2-[(1Z,3Z)-penta-1,3-dienyl]xanthen-9-one
CID 145218621
1-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-6-yl)ethanone
CID 170226916
ethyl 4-(dimethylamino)benzoate;xanthen-9-one
CID 67481902
1-(9-sulfanylidenexanthen-2-yl)ethanone
CID 88754830
propane;xanthen-9-one
CID 90876458
[4-(dibenzofuran-2-carbonyl)phenyl]-dibenzofuran-2-ylmethanone
CID 71375763
carbon dioxide;9-oxoxanthene-3-carboxylic acid
CID 158563906
2-[3,3-dimethyl-2-(4-methyl-1,4-oxathian-4-yl)butanoyl]xanthen-9-one
CID 144658333
bis(9-oxoxanthen-2-yl)iodanium
CID 23034927

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-(dimethylamino)-3-oxobut-1-en-2-yl]xanthen-9-one?
The IUPAC name of 2-[(Z)-1-(dimethylamino)-3-oxobut-1-en-2-yl]xanthen-9-one (CID 15643867) is 2-[(Z)-1-(dimethylamino)-3-oxobut-1-en-2-yl]xanthen-9-one.
What is the SMILES notation for 2-[(Z)-1-(dimethylamino)-3-oxobut-1-en-2-yl]xanthen-9-one?
The canonical SMILES for 2-[(Z)-1-(dimethylamino)-3-oxobut-1-en-2-yl]xanthen-9-one is CC(=O)/C(=C\N(C)C)c1ccc2oc3ccccc3c(=O)c2c1.
What is the InChIKey of 2-[(Z)-1-(dimethylamino)-3-oxobut-1-en-2-yl]xanthen-9-one?
The InChIKey is YMUODKVBAVOENG-LFIBNONCSA-N. The full InChI is InChI=1S/C19H17NO3/c1-12(21)16(11-20(2)3)13-8-9-18-15(10-13)19(22)14-6-4-5-7-17(14)23-18/h4-11H,1-3H3/b16-11+.
What are the key properties of 2-[(Z)-1-(dimethylamino)-3-oxobut-1-en-2-yl]xanthen-9-one?
2-[(Z)-1-(dimethylamino)-3-oxobut-1-en-2-yl]xanthen-9-one has a molecular weight of 307.35 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1-(dimethylamino)-3-oxobut-1-en-2-yl]xanthen-9-one is sourced from PubChem (CID 15643867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).