[7-(diethylamino)-2-oxochromen-3-yl] prop-2-enoate

C16H17NO4 — CID 150284417

IUPAC[7-(diethylamino)-2-oxochromen-3-yl] prop-2-enoate
SMILESC=CC(=O)Oc1cc2ccc(N(CC)CC)cc2oc1=O
InChIInChI=1S/C16H17NO4/c1-4-15(18)20-14-9-11-7-8-12(17(5-2)6-3)10-13(11)21-16(14)19/h4,7-10H,1,5-6H2,2-3H3
InChIKeyGGGSTOLDDFZJKD-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.73
Rot. Bonds5

About [7-(diethylamino)-2-oxochromen-3-yl] prop-2-enoate

[7-(diethylamino)-2-oxochromen-3-yl] prop-2-enoate (PubChem CID 150284417) has the molecular formula C16H17NO4 and a molecular weight of 287.32 g/mol. Its IUPAC name is [7-(diethylamino)-2-oxochromen-3-yl] prop-2-enoate.

Molecular Properties

Compound Name[7-(diethylamino)-2-oxochromen-3-yl] prop-2-enoate
PubChem CID150284417
Molecular FormulaC16H17NO4
Molecular Weight287.32 g/mol
Exact Mass287.12
IUPAC Name[7-(diethylamino)-2-oxochromen-3-yl] prop-2-enoate
SMILESC=CC(=O)Oc1cc2ccc(N(CC)CC)cc2oc1=O
InChIInChI=1S/C16H17NO4/c1-4-15(18)20-14-9-11-7-8-12(17(5-2)6-3)10-13(11)21-16(14)19/h4,7-10H,1,5-6H2,2-3H3
InChIKeyGGGSTOLDDFZJKD-UHFFFAOYSA-N
XLogP2.73
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[7-(diethylamino)-2-oxochromen-3-yl] 2-methylbut-2-enoate
CID 175352298
7-(diethylamino)-2-oxochromene-3-carboxylic acid
CID 87060588
7-(diethylamino)-2-oxochromene-3-carbonyl iodide
CID 163528355
3-[7-(diethylamino)-2-oxochromen-3-yl]prop-2-enoic acid
CID 171475352
(E)-3-[7-(diethylamino)-2-oxochromen-3-yl]prop-2-enoic acid
CID 171475354
7-(diethylamino)-3-[(E)-hydroxyiminomethyl]chromen-2-one
CID 170986866
7-(diethylamino)-3-(dimethylamino)chromen-2-one
CID 71412900
[7-(diethylamino)-2-oxochromen-3-yl]methyl acetate;propane
CID 142122971
4-[7-(diethylamino)-2-oxochromene-3-carbonyl]benzoic acid
CID 23510542
7-(diethylamino)-N-(2-methoxyethyl)-N-methyl-2-oxochromene-3-carboxamide
CID 54453751
7-(diethylamino)-3-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]chromen-2-one
CID 102079905
7-(diethylamino)-3-[(E)-3-(2-methoxyphenyl)-3-oxoprop-1-enyl]chromen-2-one
CID 89098687

Frequently Asked Questions

What is the IUPAC name of [7-(diethylamino)-2-oxochromen-3-yl] prop-2-enoate?
The IUPAC name of [7-(diethylamino)-2-oxochromen-3-yl] prop-2-enoate (CID 150284417) is [7-(diethylamino)-2-oxochromen-3-yl] prop-2-enoate.
What is the SMILES notation for [7-(diethylamino)-2-oxochromen-3-yl] prop-2-enoate?
The canonical SMILES for [7-(diethylamino)-2-oxochromen-3-yl] prop-2-enoate is C=CC(=O)Oc1cc2ccc(N(CC)CC)cc2oc1=O.
What is the InChIKey of [7-(diethylamino)-2-oxochromen-3-yl] prop-2-enoate?
The InChIKey is GGGSTOLDDFZJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-4-15(18)20-14-9-11-7-8-12(17(5-2)6-3)10-13(11)21-16(14)19/h4,7-10H,1,5-6H2,2-3H3.
What are the key properties of [7-(diethylamino)-2-oxochromen-3-yl] prop-2-enoate?
[7-(diethylamino)-2-oxochromen-3-yl] prop-2-enoate has a molecular weight of 287.32 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(diethylamino)-2-oxochromen-3-yl] prop-2-enoate is sourced from PubChem (CID 150284417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).