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

C20H19NO5 — CID 172638321

IUPAC3-[(Z)-1-(dimethylamino)-3-oxobut-1-en-2-yl]oxy-2-methoxyxanthen-9-one
SMILESCOc1cc2c(=O)c3ccccc3oc2cc1O/C(=C\N(C)C)C(C)=O
InChIInChI=1S/C20H19NO5/c1-12(22)19(11-21(2)3)26-18-10-16-14(9-17(18)24-4)20(23)13-7-5-6-8-15(13)25-16/h5-11H,1-4H3/b19-11-
InChIKeyQBDQPKROPJIYNN-ODLFYWEKSA-N
MW353.37 g/mol
LogP3.33
Rot. Bonds5

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

3-[(Z)-1-(dimethylamino)-3-oxobut-1-en-2-yl]oxy-2-methoxyxanthen-9-one (PubChem CID 172638321) has the molecular formula C20H19NO5 and a molecular weight of 353.37 g/mol. Its IUPAC name is 3-[(Z)-1-(dimethylamino)-3-oxobut-1-en-2-yl]oxy-2-methoxyxanthen-9-one.

Molecular Properties

Compound Name3-[(Z)-1-(dimethylamino)-3-oxobut-1-en-2-yl]oxy-2-methoxyxanthen-9-one
PubChem CID172638321
Molecular FormulaC20H19NO5
Molecular Weight353.37 g/mol
Exact Mass353.13
IUPAC Name3-[(Z)-1-(dimethylamino)-3-oxobut-1-en-2-yl]oxy-2-methoxyxanthen-9-one
SMILESCOc1cc2c(=O)c3ccccc3oc2cc1O/C(=C\N(C)C)C(C)=O
InChIInChI=1S/C20H19NO5/c1-12(22)19(11-21(2)3)26-18-10-16-14(9-17(18)24-4)20(23)13-7-5-6-8-15(13)25-16/h5-11H,1-4H3/b19-11-
InChIKeyQBDQPKROPJIYNN-ODLFYWEKSA-N
XLogP3.33
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-[(Z)-1-(dimethylamino)-3-oxobut-1-en-2-yl]xanthen-9-one
CID 15643867
2-[[2-[(2-methoxydibenzofuran-3-yl)amino]-2-oxoethyl]-methylamino]-N-methylacetamide
CID 78826575
ethane-1,2-diol;2-methoxyxanthen-9-one
CID 126598327
2,3-dimethoxy-5-methylxanthen-9-one
CID 154723005
[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] 3-methylbut-2-enoate
CID 135265494
3-iodo-6,7-dimethoxy-2-phenylchromen-4-one
CID 11718442
3,4,5-trimethoxy-N-(9-oxoxanthen-3-yl)benzamide
CID 4894452
N-(9-oxoxanthen-2-yl)acetamide
CID 72793124
(2E,4E)-N-(2-methoxydibenzofuran-3-yl)hexa-2,4-dienamide
CID 26664579
2-methoxydibenzofuran-3-diazonium chloride
CID 87576667
6-[2-(4-aminophenyl)ethynyl]-2,3-dimethoxyxanthen-9-one
CID 24747933
3-hydroxy-2-methoxy-4-prop-2-enylxanthen-9-one
CID 172638269

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-1-(dimethylamino)-3-oxobut-1-en-2-yl]oxy-2-methoxyxanthen-9-one?
The IUPAC name of 3-[(Z)-1-(dimethylamino)-3-oxobut-1-en-2-yl]oxy-2-methoxyxanthen-9-one (CID 172638321) is 3-[(Z)-1-(dimethylamino)-3-oxobut-1-en-2-yl]oxy-2-methoxyxanthen-9-one.
What is the SMILES notation for 3-[(Z)-1-(dimethylamino)-3-oxobut-1-en-2-yl]oxy-2-methoxyxanthen-9-one?
The canonical SMILES for 3-[(Z)-1-(dimethylamino)-3-oxobut-1-en-2-yl]oxy-2-methoxyxanthen-9-one is COc1cc2c(=O)c3ccccc3oc2cc1O/C(=C\N(C)C)C(C)=O.
What is the InChIKey of 3-[(Z)-1-(dimethylamino)-3-oxobut-1-en-2-yl]oxy-2-methoxyxanthen-9-one?
The InChIKey is QBDQPKROPJIYNN-ODLFYWEKSA-N. The full InChI is InChI=1S/C20H19NO5/c1-12(22)19(11-21(2)3)26-18-10-16-14(9-17(18)24-4)20(23)13-7-5-6-8-15(13)25-16/h5-11H,1-4H3/b19-11-.
What are the key properties of 3-[(Z)-1-(dimethylamino)-3-oxobut-1-en-2-yl]oxy-2-methoxyxanthen-9-one?
3-[(Z)-1-(dimethylamino)-3-oxobut-1-en-2-yl]oxy-2-methoxyxanthen-9-one has a molecular weight of 353.37 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-1-(dimethylamino)-3-oxobut-1-en-2-yl]oxy-2-methoxyxanthen-9-one is sourced from PubChem (CID 172638321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).