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

C20H21NO4 — CID 122381057

IUPAC[7-(dimethylamino)-2-oxobenzo[h]chromen-4-yl]methyl butanoate
SMILESCCCC(=O)OCc1cc(=O)oc2c1ccc1c(N(C)C)cccc12
InChIInChI=1S/C20H21NO4/c1-4-6-18(22)24-12-13-11-19(23)25-20-14(13)9-10-15-16(20)7-5-8-17(15)21(2)3/h5,7-11H,4,6,12H2,1-3H3
InChIKeyICFYUNOYXSHAGE-UHFFFAOYSA-N
MW339.39 g/mol
LogP3.86
Rot. Bonds5

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

[7-(dimethylamino)-2-oxobenzo[h]chromen-4-yl]methyl butanoate (PubChem CID 122381057) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is [7-(dimethylamino)-2-oxobenzo[h]chromen-4-yl]methyl butanoate.

Molecular Properties

Compound Name[7-(dimethylamino)-2-oxobenzo[h]chromen-4-yl]methyl butanoate
PubChem CID122381057
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name[7-(dimethylamino)-2-oxobenzo[h]chromen-4-yl]methyl butanoate
SMILESCCCC(=O)OCc1cc(=O)oc2c1ccc1c(N(C)C)cccc12
InChIInChI=1S/C20H21NO4/c1-4-6-18(22)24-12-13-11-19(23)25-20-14(13)9-10-15-16(20)7-5-8-17(15)21(2)3/h5,7-11H,4,6,12H2,1-3H3
InChIKeyICFYUNOYXSHAGE-UHFFFAOYSA-N
XLogP3.86
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.86
H-Bond Donors ≤ 50
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-(methylamino)-2-oxobenzo[h]chromen-4-yl]methyl butanoate
CID 122381055
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(2-ethoxyphenoxy)butanoate
CID 7147642
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(3-bromophenoxy)butanoate
CID 3994960
(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 3-[(2,6-dichlorophenyl)sulfonylamino]propanoate
CID 2495909
(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-[(4-fluorophenyl)sulfonyl-methylamino]butanoate
CID 30800330
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(4-oxocinnolin-1-yl)propanoate
CID 55444218
(6-methoxy-2-oxobenzo[h]chromen-4-yl)methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate
CID 132573092
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 3-bromobenzoate
CID 7959085
4-O-[(7,8-dimethyl-2-oxochromen-4-yl)methyl] 1-O-ethyl but-2-enedioate
CID 4238078

Frequently Asked Questions

What is the IUPAC name of [7-(dimethylamino)-2-oxobenzo[h]chromen-4-yl]methyl butanoate?
The IUPAC name of [7-(dimethylamino)-2-oxobenzo[h]chromen-4-yl]methyl butanoate (CID 122381057) is [7-(dimethylamino)-2-oxobenzo[h]chromen-4-yl]methyl butanoate.
What is the SMILES notation for [7-(dimethylamino)-2-oxobenzo[h]chromen-4-yl]methyl butanoate?
The canonical SMILES for [7-(dimethylamino)-2-oxobenzo[h]chromen-4-yl]methyl butanoate is CCCC(=O)OCc1cc(=O)oc2c1ccc1c(N(C)C)cccc12.
What is the InChIKey of [7-(dimethylamino)-2-oxobenzo[h]chromen-4-yl]methyl butanoate?
The InChIKey is ICFYUNOYXSHAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4/c1-4-6-18(22)24-12-13-11-19(23)25-20-14(13)9-10-15-16(20)7-5-8-17(15)21(2)3/h5,7-11H,4,6,12H2,1-3H3.
What are the key properties of [7-(dimethylamino)-2-oxobenzo[h]chromen-4-yl]methyl butanoate?
[7-(dimethylamino)-2-oxobenzo[h]chromen-4-yl]methyl butanoate has a molecular weight of 339.39 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(dimethylamino)-2-oxobenzo[h]chromen-4-yl]methyl butanoate is sourced from PubChem (CID 122381057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).