ethyl 7-(diethylamino)-2-oxo-3,4-dihydrochromene-3-carboxylate

C16H21NO4 — CID 175647610

IUPACethyl 7-(diethylamino)-2-oxo-3,4-dihydrochromene-3-carboxylate
SMILESCCOC(=O)C1Cc2ccc(N(CC)CC)cc2OC1=O
InChIInChI=1S/C16H21NO4/c1-4-17(5-2)12-8-7-11-9-13(15(18)20-6-3)16(19)21-14(11)10-12/h7-8,10,13H,4-6,9H2,1-3H3
InChIKeyAUGXHVDBQLSMND-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.17
Rot. Bonds5

About ethyl 7-(diethylamino)-2-oxo-3,4-dihydrochromene-3-carboxylate

ethyl 7-(diethylamino)-2-oxo-3,4-dihydrochromene-3-carboxylate (PubChem CID 175647610) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is ethyl 7-(diethylamino)-2-oxo-3,4-dihydrochromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-(diethylamino)-2-oxo-3,4-dihydrochromene-3-carboxylate
PubChem CID175647610
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Nameethyl 7-(diethylamino)-2-oxo-3,4-dihydrochromene-3-carboxylate
SMILESCCOC(=O)C1Cc2ccc(N(CC)CC)cc2OC1=O
InChIInChI=1S/C16H21NO4/c1-4-17(5-2)12-8-7-11-9-13(15(18)20-6-3)16(19)21-14(11)10-12/h7-8,10,13H,4-6,9H2,1-3H3
InChIKeyAUGXHVDBQLSMND-UHFFFAOYSA-N
XLogP2.17
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-(diethylamino)-2-oxo-3,4-dihydrochromene-3-carboxylate?
The IUPAC name of ethyl 7-(diethylamino)-2-oxo-3,4-dihydrochromene-3-carboxylate (CID 175647610) is ethyl 7-(diethylamino)-2-oxo-3,4-dihydrochromene-3-carboxylate.
What is the SMILES notation for ethyl 7-(diethylamino)-2-oxo-3,4-dihydrochromene-3-carboxylate?
The canonical SMILES for ethyl 7-(diethylamino)-2-oxo-3,4-dihydrochromene-3-carboxylate is CCOC(=O)C1Cc2ccc(N(CC)CC)cc2OC1=O.
What is the InChIKey of ethyl 7-(diethylamino)-2-oxo-3,4-dihydrochromene-3-carboxylate?
The InChIKey is AUGXHVDBQLSMND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-4-17(5-2)12-8-7-11-9-13(15(18)20-6-3)16(19)21-14(11)10-12/h7-8,10,13H,4-6,9H2,1-3H3.
What are the key properties of ethyl 7-(diethylamino)-2-oxo-3,4-dihydrochromene-3-carboxylate?
ethyl 7-(diethylamino)-2-oxo-3,4-dihydrochromene-3-carboxylate has a molecular weight of 291.35 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(diethylamino)-2-oxo-3,4-dihydrochromene-3-carboxylate is sourced from PubChem (CID 175647610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).