2-hydroxyethyl 7-(diethylamino)-2-oxochromene-3-carboxylate

C16H19NO5 — CID 59649984

IUPAC2-hydroxyethyl 7-(diethylamino)-2-oxochromene-3-carboxylate
SMILESCCN(CC)c1ccc2cc(C(=O)OCCO)c(=O)oc2c1
InChIInChI=1S/C16H19NO5/c1-3-17(4-2)12-6-5-11-9-13(15(19)21-8-7-18)16(20)22-14(11)10-12/h5-6,9-10,18H,3-4,7-8H2,1-2H3
InChIKeyVRQCVDAYJXEOEK-UHFFFAOYSA-N
MW305.33 g/mol
LogP1.79
Rot. Bonds6

About 2-hydroxyethyl 7-(diethylamino)-2-oxochromene-3-carboxylate

2-hydroxyethyl 7-(diethylamino)-2-oxochromene-3-carboxylate (PubChem CID 59649984) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is 2-hydroxyethyl 7-(diethylamino)-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name2-hydroxyethyl 7-(diethylamino)-2-oxochromene-3-carboxylate
PubChem CID59649984
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Name2-hydroxyethyl 7-(diethylamino)-2-oxochromene-3-carboxylate
SMILESCCN(CC)c1ccc2cc(C(=O)OCCO)c(=O)oc2c1
InChIInChI=1S/C16H19NO5/c1-3-17(4-2)12-6-5-11-9-13(15(19)21-8-7-18)16(20)22-14(11)10-12/h5-6,9-10,18H,3-4,7-8H2,1-2H3
InChIKeyVRQCVDAYJXEOEK-UHFFFAOYSA-N
XLogP1.79
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 7-(diethylamino)-2-oxochromene-3-carboxylate?
The IUPAC name of 2-hydroxyethyl 7-(diethylamino)-2-oxochromene-3-carboxylate (CID 59649984) is 2-hydroxyethyl 7-(diethylamino)-2-oxochromene-3-carboxylate.
What is the SMILES notation for 2-hydroxyethyl 7-(diethylamino)-2-oxochromene-3-carboxylate?
The canonical SMILES for 2-hydroxyethyl 7-(diethylamino)-2-oxochromene-3-carboxylate is CCN(CC)c1ccc2cc(C(=O)OCCO)c(=O)oc2c1.
What is the InChIKey of 2-hydroxyethyl 7-(diethylamino)-2-oxochromene-3-carboxylate?
The InChIKey is VRQCVDAYJXEOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO5/c1-3-17(4-2)12-6-5-11-9-13(15(19)21-8-7-18)16(20)22-14(11)10-12/h5-6,9-10,18H,3-4,7-8H2,1-2H3.
What are the key properties of 2-hydroxyethyl 7-(diethylamino)-2-oxochromene-3-carboxylate?
2-hydroxyethyl 7-(diethylamino)-2-oxochromene-3-carboxylate has a molecular weight of 305.33 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 7-(diethylamino)-2-oxochromene-3-carboxylate is sourced from PubChem (CID 59649984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).