8-butoxy-2-oxo-N-pentan-3-ylchromene-3-carboxamide

C19H25NO4 — CID 118732564

IUPAC8-butoxy-2-oxo-N-pentan-3-ylchromene-3-carboxamide
SMILESCCCCOc1cccc2cc(C(=O)NC(CC)CC)c(=O)oc12
InChIInChI=1S/C19H25NO4/c1-4-7-11-23-16-10-8-9-13-12-15(19(22)24-17(13)16)18(21)20-14(5-2)6-3/h8-10,12,14H,4-7,11H2,1-3H3,(H,20,21)
InChIKeyRUQJUWAZFRKOHX-UHFFFAOYSA-N
MW331.41 g/mol
LogP3.89
Rot. Bonds8

About 8-butoxy-2-oxo-N-pentan-3-ylchromene-3-carboxamide

8-butoxy-2-oxo-N-pentan-3-ylchromene-3-carboxamide (PubChem CID 118732564) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is 8-butoxy-2-oxo-N-pentan-3-ylchromene-3-carboxamide.

Molecular Properties

Compound Name8-butoxy-2-oxo-N-pentan-3-ylchromene-3-carboxamide
PubChem CID118732564
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Name8-butoxy-2-oxo-N-pentan-3-ylchromene-3-carboxamide
SMILESCCCCOc1cccc2cc(C(=O)NC(CC)CC)c(=O)oc12
InChIInChI=1S/C19H25NO4/c1-4-7-11-23-16-10-8-9-13-12-15(19(22)24-17(13)16)18(21)20-14(5-2)6-3/h8-10,12,14H,4-7,11H2,1-3H3,(H,20,21)
InChIKeyRUQJUWAZFRKOHX-UHFFFAOYSA-N
XLogP3.89
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-butoxy-2-oxo-N-pentan-3-ylchromene-3-carboxamide?
The IUPAC name of 8-butoxy-2-oxo-N-pentan-3-ylchromene-3-carboxamide (CID 118732564) is 8-butoxy-2-oxo-N-pentan-3-ylchromene-3-carboxamide.
What is the SMILES notation for 8-butoxy-2-oxo-N-pentan-3-ylchromene-3-carboxamide?
The canonical SMILES for 8-butoxy-2-oxo-N-pentan-3-ylchromene-3-carboxamide is CCCCOc1cccc2cc(C(=O)NC(CC)CC)c(=O)oc12.
What is the InChIKey of 8-butoxy-2-oxo-N-pentan-3-ylchromene-3-carboxamide?
The InChIKey is RUQJUWAZFRKOHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO4/c1-4-7-11-23-16-10-8-9-13-12-15(19(22)24-17(13)16)18(21)20-14(5-2)6-3/h8-10,12,14H,4-7,11H2,1-3H3,(H,20,21).
What are the key properties of 8-butoxy-2-oxo-N-pentan-3-ylchromene-3-carboxamide?
8-butoxy-2-oxo-N-pentan-3-ylchromene-3-carboxamide has a molecular weight of 331.41 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-butoxy-2-oxo-N-pentan-3-ylchromene-3-carboxamide is sourced from PubChem (CID 118732564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).