8-butan-2-yloxy-N-[4-[(2-hydroxyethylamino)methyl]phenyl]-7-methoxy-2-oxochromene-3-carboxamide

C24H28N2O6 — CID 87600047

IUPAC8-butan-2-yloxy-N-[4-[(2-hydroxyethylamino)methyl]phenyl]-7-methoxy-2-oxochromene-3-carboxamide
SMILESCCC(C)Oc1c(OC)ccc2cc(C(=O)Nc3ccc(CNCCO)cc3)c(=O)oc12
InChIInChI=1S/C24H28N2O6/c1-4-15(2)31-22-20(30-3)10-7-17-13-19(24(29)32-21(17)22)23(28)26-18-8-5-16(6-9-18)14-25-11-12-27/h5-10,13,15,25,27H,4,11-12,14H2,1-3H3,(H,26,28)
InChIKeyXZPIIUPZTSWLGA-UHFFFAOYSA-N
MW440.50 g/mol
LogP3.31
Rot. Bonds10

About 8-butan-2-yloxy-N-[4-[(2-hydroxyethylamino)methyl]phenyl]-7-methoxy-2-oxochromene-3-carboxamide

8-butan-2-yloxy-N-[4-[(2-hydroxyethylamino)methyl]phenyl]-7-methoxy-2-oxochromene-3-carboxamide (PubChem CID 87600047) has the molecular formula C24H28N2O6 and a molecular weight of 440.50 g/mol. Its IUPAC name is 8-butan-2-yloxy-N-[4-[(2-hydroxyethylamino)methyl]phenyl]-7-methoxy-2-oxochromene-3-carboxamide.

Molecular Properties

Compound Name8-butan-2-yloxy-N-[4-[(2-hydroxyethylamino)methyl]phenyl]-7-methoxy-2-oxochromene-3-carboxamide
PubChem CID87600047
Molecular FormulaC24H28N2O6
Molecular Weight440.50 g/mol
Exact Mass440.19
IUPAC Name8-butan-2-yloxy-N-[4-[(2-hydroxyethylamino)methyl]phenyl]-7-methoxy-2-oxochromene-3-carboxamide
SMILESCCC(C)Oc1c(OC)ccc2cc(C(=O)Nc3ccc(CNCCO)cc3)c(=O)oc12
InChIInChI=1S/C24H28N2O6/c1-4-15(2)31-22-20(30-3)10-7-17-13-19(24(29)32-21(17)22)23(28)26-18-8-5-16(6-9-18)14-25-11-12-27/h5-10,13,15,25,27H,4,11-12,14H2,1-3H3,(H,26,28)
InChIKeyXZPIIUPZTSWLGA-UHFFFAOYSA-N
XLogP3.31
TPSA110.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-butan-2-yloxy-N-[4-[(2-hydroxyethylamino)methyl]phenyl]-7-methoxy-2-oxochromene-3-carboxamide?
The IUPAC name of 8-butan-2-yloxy-N-[4-[(2-hydroxyethylamino)methyl]phenyl]-7-methoxy-2-oxochromene-3-carboxamide (CID 87600047) is 8-butan-2-yloxy-N-[4-[(2-hydroxyethylamino)methyl]phenyl]-7-methoxy-2-oxochromene-3-carboxamide.
What is the SMILES notation for 8-butan-2-yloxy-N-[4-[(2-hydroxyethylamino)methyl]phenyl]-7-methoxy-2-oxochromene-3-carboxamide?
The canonical SMILES for 8-butan-2-yloxy-N-[4-[(2-hydroxyethylamino)methyl]phenyl]-7-methoxy-2-oxochromene-3-carboxamide is CCC(C)Oc1c(OC)ccc2cc(C(=O)Nc3ccc(CNCCO)cc3)c(=O)oc12.
What is the InChIKey of 8-butan-2-yloxy-N-[4-[(2-hydroxyethylamino)methyl]phenyl]-7-methoxy-2-oxochromene-3-carboxamide?
The InChIKey is XZPIIUPZTSWLGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O6/c1-4-15(2)31-22-20(30-3)10-7-17-13-19(24(29)32-21(17)22)23(28)26-18-8-5-16(6-9-18)14-25-11-12-27/h5-10,13,15,25,27H,4,11-12,14H2,1-3H3,(H,26,28).
What are the key properties of 8-butan-2-yloxy-N-[4-[(2-hydroxyethylamino)methyl]phenyl]-7-methoxy-2-oxochromene-3-carboxamide?
8-butan-2-yloxy-N-[4-[(2-hydroxyethylamino)methyl]phenyl]-7-methoxy-2-oxochromene-3-carboxamide has a molecular weight of 440.50 g/mol, XLogP of 3.31, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-butan-2-yloxy-N-[4-[(2-hydroxyethylamino)methyl]phenyl]-7-methoxy-2-oxochromene-3-carboxamide is sourced from PubChem (CID 87600047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).