methyl 4-[7-(dimethylamino)-2-oxochromen-4-yl]butanoate

C16H19NO4 — CID 15290788

IUPACmethyl 4-[7-(dimethylamino)-2-oxochromen-4-yl]butanoate
SMILESCOC(=O)CCCc1cc(=O)oc2cc(N(C)C)ccc12
InChIInChI=1S/C16H19NO4/c1-17(2)12-7-8-13-11(5-4-6-15(18)20-3)9-16(19)21-14(13)10-12/h7-10H,4-6H2,1-3H3
InChIKeyHUVKYROLZNWHTA-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.35
Rot. Bonds5

About methyl 4-[7-(dimethylamino)-2-oxochromen-4-yl]butanoate

methyl 4-[7-(dimethylamino)-2-oxochromen-4-yl]butanoate (PubChem CID 15290788) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is methyl 4-[7-(dimethylamino)-2-oxochromen-4-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[7-(dimethylamino)-2-oxochromen-4-yl]butanoate
PubChem CID15290788
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Namemethyl 4-[7-(dimethylamino)-2-oxochromen-4-yl]butanoate
SMILESCOC(=O)CCCc1cc(=O)oc2cc(N(C)C)ccc12
InChIInChI=1S/C16H19NO4/c1-17(2)12-7-8-13-11(5-4-6-15(18)20-3)9-16(19)21-14(13)10-12/h7-10H,4-6H2,1-3H3
InChIKeyHUVKYROLZNWHTA-UHFFFAOYSA-N
XLogP2.35
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[7-(dimethylamino)-2-oxochromen-4-yl]acetic acid
CID 2762622
potassium 2-[7-(dimethylamino)-2-oxochromen-4-yl]ethylazanide
CID 155716771
prop-2-ynyl 2-[7-(dimethylamino)-2-oxochromen-4-yl]acetate
CID 87406865
7-(dimethylamino)-4-(2-oxopropyl)chromen-2-one;2-iodopropane
CID 160633927
7-(dimethylamino)-4-(2-methylpropyl)chromen-2-one
CID 88684463
N-[2-[[2-[7-(dimethylamino)-2-oxochromen-4-yl]acetyl]amino]ethyl]-3-phenylpropanamide
CID 71665698
methyl 3-[3-[[3-[7-(diethylamino)-2-oxochromen-4-yl]propoxycarbonylamino]methyl]phenyl]propanoate
CID 164804467
methyl 2-(7-hydroxy-2-oxochromen-4-yl)acetate
CID 5395514
7-(dimethylamino)-2-oxochromene-4-carboxylic acid
CID 46190449
methyl 5-(7-hydroxy-2-oxochromen-4-yl)-4-oxopentanoate
CID 158000063
[7-(diethylamino)-2-oxochromen-4-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 58989116
N-[6-[[2-[7-(dimethylamino)-2-oxochromen-4-yl]acetyl]amino]hexyl]-3-(3,10,14,21-tetraoxo-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaen-6-yl)propanamide
CID 132596087

Frequently Asked Questions

What is the IUPAC name of methyl 4-[7-(dimethylamino)-2-oxochromen-4-yl]butanoate?
The IUPAC name of methyl 4-[7-(dimethylamino)-2-oxochromen-4-yl]butanoate (CID 15290788) is methyl 4-[7-(dimethylamino)-2-oxochromen-4-yl]butanoate.
What is the SMILES notation for methyl 4-[7-(dimethylamino)-2-oxochromen-4-yl]butanoate?
The canonical SMILES for methyl 4-[7-(dimethylamino)-2-oxochromen-4-yl]butanoate is COC(=O)CCCc1cc(=O)oc2cc(N(C)C)ccc12.
What is the InChIKey of methyl 4-[7-(dimethylamino)-2-oxochromen-4-yl]butanoate?
The InChIKey is HUVKYROLZNWHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-17(2)12-7-8-13-11(5-4-6-15(18)20-3)9-16(19)21-14(13)10-12/h7-10H,4-6H2,1-3H3.
What are the key properties of methyl 4-[7-(dimethylamino)-2-oxochromen-4-yl]butanoate?
methyl 4-[7-(dimethylamino)-2-oxochromen-4-yl]butanoate has a molecular weight of 289.33 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[7-(dimethylamino)-2-oxochromen-4-yl]butanoate is sourced from PubChem (CID 15290788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).