2-(4-butyl-2-oxochromen-7-yl)oxy-N,N-diethylacetamide

C19H25NO4 — CID 2250430

IUPAC2-(4-butyl-2-oxochromen-7-yl)oxy-N,N-diethylacetamide
SMILESCCCCc1cc(=O)oc2cc(OCC(=O)N(CC)CC)ccc12
InChIInChI=1S/C19H25NO4/c1-4-7-8-14-11-19(22)24-17-12-15(9-10-16(14)17)23-13-18(21)20(5-2)6-3/h9-12H,4-8,13H2,1-3H3
InChIKeyBYJFJCUWWGOTME-UHFFFAOYSA-N
MW331.41 g/mol
LogP3.38
Rot. Bonds8

About 2-(4-butyl-2-oxochromen-7-yl)oxy-N,N-diethylacetamide

2-(4-butyl-2-oxochromen-7-yl)oxy-N,N-diethylacetamide (PubChem CID 2250430) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is 2-(4-butyl-2-oxochromen-7-yl)oxy-N,N-diethylacetamide.

Molecular Properties

Compound Name2-(4-butyl-2-oxochromen-7-yl)oxy-N,N-diethylacetamide
PubChem CID2250430
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Name2-(4-butyl-2-oxochromen-7-yl)oxy-N,N-diethylacetamide
SMILESCCCCc1cc(=O)oc2cc(OCC(=O)N(CC)CC)ccc12
InChIInChI=1S/C19H25NO4/c1-4-7-8-14-11-19(22)24-17-12-15(9-10-16(14)17)23-13-18(21)20(5-2)6-3/h9-12H,4-8,13H2,1-3H3
InChIKeyBYJFJCUWWGOTME-UHFFFAOYSA-N
XLogP3.38
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(4-butyl-2-oxochromen-7-yl)oxy-N,N-diethylacetamide?
The IUPAC name of 2-(4-butyl-2-oxochromen-7-yl)oxy-N,N-diethylacetamide (CID 2250430) is 2-(4-butyl-2-oxochromen-7-yl)oxy-N,N-diethylacetamide.
What is the SMILES notation for 2-(4-butyl-2-oxochromen-7-yl)oxy-N,N-diethylacetamide?
The canonical SMILES for 2-(4-butyl-2-oxochromen-7-yl)oxy-N,N-diethylacetamide is CCCCc1cc(=O)oc2cc(OCC(=O)N(CC)CC)ccc12.
What is the InChIKey of 2-(4-butyl-2-oxochromen-7-yl)oxy-N,N-diethylacetamide?
The InChIKey is BYJFJCUWWGOTME-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO4/c1-4-7-8-14-11-19(22)24-17-12-15(9-10-16(14)17)23-13-18(21)20(5-2)6-3/h9-12H,4-8,13H2,1-3H3.
What are the key properties of 2-(4-butyl-2-oxochromen-7-yl)oxy-N,N-diethylacetamide?
2-(4-butyl-2-oxochromen-7-yl)oxy-N,N-diethylacetamide has a molecular weight of 331.41 g/mol, XLogP of 3.38, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butyl-2-oxochromen-7-yl)oxy-N,N-diethylacetamide is sourced from PubChem (CID 2250430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).