[7-(diethylamino)-2-oxochromen-3-yl]methyl acetate;propane

C19H27NO4 — CID 142122971

IUPAC[7-(diethylamino)-2-oxochromen-3-yl]methyl acetate;propane
SMILESCCC.CCN(CC)c1ccc2cc(COC(C)=O)c(=O)oc2c1
InChIInChI=1S/C16H19NO4.C3H8/c1-4-17(5-2)14-7-6-12-8-13(10-20-11(3)18)16(19)21-15(12)9-14;1-3-2/h6-9H,4-5,10H2,1-3H3;3H2,1-2H3
InChIKeyFBERJDMEXVMBSM-UHFFFAOYSA-N
MW333.43 g/mol
LogP4.12
Rot. Bonds5

About [7-(diethylamino)-2-oxochromen-3-yl]methyl acetate;propane

[7-(diethylamino)-2-oxochromen-3-yl]methyl acetate;propane (PubChem CID 142122971) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is [7-(diethylamino)-2-oxochromen-3-yl]methyl acetate;propane.

Molecular Properties

Compound Name[7-(diethylamino)-2-oxochromen-3-yl]methyl acetate;propane
PubChem CID142122971
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Name[7-(diethylamino)-2-oxochromen-3-yl]methyl acetate;propane
SMILESCCC.CCN(CC)c1ccc2cc(COC(C)=O)c(=O)oc2c1
InChIInChI=1S/C16H19NO4.C3H8/c1-4-17(5-2)14-7-6-12-8-13(10-20-11(3)18)16(19)21-15(12)9-14;1-3-2/h6-9H,4-5,10H2,1-3H3;3H2,1-2H3
InChIKeyFBERJDMEXVMBSM-UHFFFAOYSA-N
XLogP4.12
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 54.12
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

(7-amino-2-oxochromen-3-yl)methyl acetate
CID 167106111
7-(diethylamino)-2-oxochromene-3-carboxylic acid
CID 87060588
7-(diethylamino)-2-oxochromene-3-carbonyl iodide
CID 163528355
[7-(diethylamino)-2-oxochromen-3-yl] 2-methylbut-2-enoate
CID 175352298
[7-(diethylamino)-2-oxochromen-3-yl] prop-2-enoate
CID 150284417
7-(diethylamino)-3-[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]chromen-2-one
CID 25335918
7-(diethylamino)-3-(dimethylamino)chromen-2-one
CID 71412900
4-[7-(diethylamino)-2-oxochromene-3-carbonyl]benzoic acid
CID 23510542
7-(diethylamino)-N-(2-methoxyethyl)-N-methyl-2-oxochromene-3-carboxamide
CID 54453751
12-[7-(diethylamino)-2-oxochromene-3-carbonyl]oxydodecanoic acid
CID 118604108
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

Frequently Asked Questions

What is the IUPAC name of [7-(diethylamino)-2-oxochromen-3-yl]methyl acetate;propane?
The IUPAC name of [7-(diethylamino)-2-oxochromen-3-yl]methyl acetate;propane (CID 142122971) is [7-(diethylamino)-2-oxochromen-3-yl]methyl acetate;propane.
What is the SMILES notation for [7-(diethylamino)-2-oxochromen-3-yl]methyl acetate;propane?
The canonical SMILES for [7-(diethylamino)-2-oxochromen-3-yl]methyl acetate;propane is CCC.CCN(CC)c1ccc2cc(COC(C)=O)c(=O)oc2c1.
What is the InChIKey of [7-(diethylamino)-2-oxochromen-3-yl]methyl acetate;propane?
The InChIKey is FBERJDMEXVMBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4.C3H8/c1-4-17(5-2)14-7-6-12-8-13(10-20-11(3)18)16(19)21-15(12)9-14;1-3-2/h6-9H,4-5,10H2,1-3H3;3H2,1-2H3.
What are the key properties of [7-(diethylamino)-2-oxochromen-3-yl]methyl acetate;propane?
[7-(diethylamino)-2-oxochromen-3-yl]methyl acetate;propane has a molecular weight of 333.43 g/mol, XLogP of 4.12, 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]methyl acetate;propane is sourced from PubChem (CID 142122971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).