5-(3-methylbutoxy)-8-prop-2-enyl-2-(2H-tetrazol-5-yl)chromen-4-one;morpholine;hydrate

C22H31N5O5 — CID 131709958

IUPAC5-(3-methylbutoxy)-8-prop-2-enyl-2-(2H-tetrazol-5-yl)chromen-4-one;morpholine;hydrate
SMILESC1COCCN1.C=CCc1ccc(OCCC(C)C)c2c(=O)cc(-c3nn[nH]n3)oc12.O
InChIInChI=1S/C18H20N4O3.C4H9NO.H2O/c1-4-5-12-6-7-14(24-9-8-11(2)3)16-13(23)10-15(25-17(12)16)18-19-21-22-20-18;1-3-6-4-2-5-1;/h4,6-7,10-11H,1,5,8-9H2,2-3H3,(H,19,20,21,22);5H,1-4H2;1H2
InChIKeyLJFBFNNQJIJPFY-UHFFFAOYSA-N
MW445.52 g/mol
LogP1.91
Rot. Bonds7

About 5-(3-methylbutoxy)-8-prop-2-enyl-2-(2H-tetrazol-5-yl)chromen-4-one;morpholine;hydrate

5-(3-methylbutoxy)-8-prop-2-enyl-2-(2H-tetrazol-5-yl)chromen-4-one;morpholine;hydrate (PubChem CID 131709958) has the molecular formula C22H31N5O5 and a molecular weight of 445.52 g/mol. Its IUPAC name is 5-(3-methylbutoxy)-8-prop-2-enyl-2-(2H-tetrazol-5-yl)chromen-4-one;morpholine;hydrate.

Molecular Properties

Compound Name5-(3-methylbutoxy)-8-prop-2-enyl-2-(2H-tetrazol-5-yl)chromen-4-one;morpholine;hydrate
PubChem CID131709958
Molecular FormulaC22H31N5O5
Molecular Weight445.52 g/mol
Exact Mass445.23
IUPAC Name5-(3-methylbutoxy)-8-prop-2-enyl-2-(2H-tetrazol-5-yl)chromen-4-one;morpholine;hydrate
SMILESC1COCCN1.C=CCc1ccc(OCCC(C)C)c2c(=O)cc(-c3nn[nH]n3)oc12.O
InChIInChI=1S/C18H20N4O3.C4H9NO.H2O/c1-4-5-12-6-7-14(24-9-8-11(2)3)16-13(23)10-15(25-17(12)16)18-19-21-22-20-18;1-3-6-4-2-5-1;/h4,6-7,10-11H,1,5,8-9H2,2-3H3,(H,19,20,21,22);5H,1-4H2;1H2
InChIKeyLJFBFNNQJIJPFY-UHFFFAOYSA-N
XLogP1.91
TPSA146.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-(3-methylbutoxy)-8-prop-2-enyl-2-(2H-tetrazol-5-yl)chromen-4-one
CID 21392603
ethanamine;bis(5-(3-methylbutoxy)-4-oxo-8-prop-2-enylchromene-2-carboxylic acid);hydrate
CID 131710146
3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-(3-methylbutoxy)benzoic acid
CID 169345441
2-(3-methylbutoxy)-1-prop-2-enyl-4-propoxybenzene
CID 24770649
1-[4-(3-methylbutoxy)-3-prop-2-enylphenyl]propan-1-amine
CID 54849551
morpholine;2-prop-2-enylphenol
CID 174570096
sodium 5-(3-methylbutoxy)-4-oxo-8-propylthiochromene-2-carboxylate
CID 131710143
2-(3-methylbutoxy)-4-prop-2-enylphenol
CID 24770349
4-(3-methylbutoxy)-2-prop-2-enylphenol
CID 24770421
2-(3-methylbutoxy)-1-prop-2-enyl-3-propoxybenzene
CID 24770494
8-nitro-2-(2H-tetrazol-5-yl)chromen-4-one;hydrochloride
CID 25007818
4-[4-(4-methoxy-2-prop-2-enylphenoxy)butyl]morpholin-4-ium
CID 2299379

Frequently Asked Questions

What is the IUPAC name of 5-(3-methylbutoxy)-8-prop-2-enyl-2-(2H-tetrazol-5-yl)chromen-4-one;morpholine;hydrate?
The IUPAC name of 5-(3-methylbutoxy)-8-prop-2-enyl-2-(2H-tetrazol-5-yl)chromen-4-one;morpholine;hydrate (CID 131709958) is 5-(3-methylbutoxy)-8-prop-2-enyl-2-(2H-tetrazol-5-yl)chromen-4-one;morpholine;hydrate.
What is the SMILES notation for 5-(3-methylbutoxy)-8-prop-2-enyl-2-(2H-tetrazol-5-yl)chromen-4-one;morpholine;hydrate?
The canonical SMILES for 5-(3-methylbutoxy)-8-prop-2-enyl-2-(2H-tetrazol-5-yl)chromen-4-one;morpholine;hydrate is C1COCCN1.C=CCc1ccc(OCCC(C)C)c2c(=O)cc(-c3nn[nH]n3)oc12.O.
What is the InChIKey of 5-(3-methylbutoxy)-8-prop-2-enyl-2-(2H-tetrazol-5-yl)chromen-4-one;morpholine;hydrate?
The InChIKey is LJFBFNNQJIJPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3.C4H9NO.H2O/c1-4-5-12-6-7-14(24-9-8-11(2)3)16-13(23)10-15(25-17(12)16)18-19-21-22-20-18;1-3-6-4-2-5-1;/h4,6-7,10-11H,1,5,8-9H2,2-3H3,(H,19,20,21,22);5H,1-4H2;1H2.
What are the key properties of 5-(3-methylbutoxy)-8-prop-2-enyl-2-(2H-tetrazol-5-yl)chromen-4-one;morpholine;hydrate?
5-(3-methylbutoxy)-8-prop-2-enyl-2-(2H-tetrazol-5-yl)chromen-4-one;morpholine;hydrate has a molecular weight of 445.52 g/mol, XLogP of 1.91, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylbutoxy)-8-prop-2-enyl-2-(2H-tetrazol-5-yl)chromen-4-one;morpholine;hydrate is sourced from PubChem (CID 131709958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).