[7-(methylamino)-2-oxobenzo[h]chromen-4-yl]methyl butanoate

C19H19NO4 — CID 122381055

IUPAC[7-(methylamino)-2-oxobenzo[h]chromen-4-yl]methyl butanoate
SMILESCCCC(=O)OCc1cc(=O)oc2c1ccc1c(NC)cccc12
InChIInChI=1S/C19H19NO4/c1-3-5-17(21)23-11-12-10-18(22)24-19-13(12)8-9-14-15(19)6-4-7-16(14)20-2/h4,6-10,20H,3,5,11H2,1-2H3
InChIKeyCHHSKWVFKRQSNW-UHFFFAOYSA-N
MW325.36 g/mol
LogP3.83
Rot. Bonds5

About [7-(methylamino)-2-oxobenzo[h]chromen-4-yl]methyl butanoate

[7-(methylamino)-2-oxobenzo[h]chromen-4-yl]methyl butanoate (PubChem CID 122381055) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is [7-(methylamino)-2-oxobenzo[h]chromen-4-yl]methyl butanoate.

Molecular Properties

Compound Name[7-(methylamino)-2-oxobenzo[h]chromen-4-yl]methyl butanoate
PubChem CID122381055
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name[7-(methylamino)-2-oxobenzo[h]chromen-4-yl]methyl butanoate
SMILESCCCC(=O)OCc1cc(=O)oc2c1ccc1c(NC)cccc12
InChIInChI=1S/C19H19NO4/c1-3-5-17(21)23-11-12-10-18(22)24-19-13(12)8-9-14-15(19)6-4-7-16(14)20-2/h4,6-10,20H,3,5,11H2,1-2H3
InChIKeyCHHSKWVFKRQSNW-UHFFFAOYSA-N
XLogP3.83
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

[7-(dimethylamino)-2-oxobenzo[h]chromen-4-yl]methyl butanoate
CID 122381057
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-[(2,6-dichlorophenyl)sulfonylamino]propanoate
CID 2495909
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(2-ethoxyphenoxy)butanoate
CID 7147642
(6-oxo-2-phenylpyrano[3,2-f][1,3]benzoxazol-8-yl)methyl butanoate
CID 132569964
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(3-bromophenoxy)butanoate
CID 3994960
(6-methoxy-2-oxobenzo[h]chromen-4-yl)methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate
CID 132573092
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(4-fluorophenyl)propanoate
CID 8552924
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(1H-indol-3-yl)butanoate
CID 5036747
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[(3-fluorobenzoyl)amino]acetate
CID 8662659
(7-methyl-2-oxochromen-4-yl)methyl 3-(2-ethoxyphenyl)propanoate
CID 7524489
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(4-oxocinnolin-1-yl)propanoate
CID 55444218
(7-methoxy-2-oxochromen-4-yl)methyl 4-hydroxybutanoate
CID 10565549

Frequently Asked Questions

What is the IUPAC name of [7-(methylamino)-2-oxobenzo[h]chromen-4-yl]methyl butanoate?
The IUPAC name of [7-(methylamino)-2-oxobenzo[h]chromen-4-yl]methyl butanoate (CID 122381055) is [7-(methylamino)-2-oxobenzo[h]chromen-4-yl]methyl butanoate.
What is the SMILES notation for [7-(methylamino)-2-oxobenzo[h]chromen-4-yl]methyl butanoate?
The canonical SMILES for [7-(methylamino)-2-oxobenzo[h]chromen-4-yl]methyl butanoate is CCCC(=O)OCc1cc(=O)oc2c1ccc1c(NC)cccc12.
What is the InChIKey of [7-(methylamino)-2-oxobenzo[h]chromen-4-yl]methyl butanoate?
The InChIKey is CHHSKWVFKRQSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4/c1-3-5-17(21)23-11-12-10-18(22)24-19-13(12)8-9-14-15(19)6-4-7-16(14)20-2/h4,6-10,20H,3,5,11H2,1-2H3.
What are the key properties of [7-(methylamino)-2-oxobenzo[h]chromen-4-yl]methyl butanoate?
[7-(methylamino)-2-oxobenzo[h]chromen-4-yl]methyl butanoate has a molecular weight of 325.36 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(methylamino)-2-oxobenzo[h]chromen-4-yl]methyl butanoate is sourced from PubChem (CID 122381055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).