5-[(but-3-yn-2-ylamino)methyl]-8-methoxy-3-phenylchromen-2-one

C21H19NO3 — CID 23346434

IUPAC5-[(but-3-yn-2-ylamino)methyl]-8-methoxy-3-phenylchromen-2-one
SMILESC#CC(C)NCc1ccc(OC)c2oc(=O)c(-c3ccccc3)cc12
InChIInChI=1S/C21H19NO3/c1-4-14(2)22-13-16-10-11-19(24-3)20-17(16)12-18(21(23)25-20)15-8-6-5-7-9-15/h1,5-12,14,22H,13H2,2-3H3
InChIKeyCJUAOPOHJWKKNE-UHFFFAOYSA-N
MW333.39 g/mol
LogP3.58
Rot. Bonds5

About 5-[(but-3-yn-2-ylamino)methyl]-8-methoxy-3-phenylchromen-2-one

5-[(but-3-yn-2-ylamino)methyl]-8-methoxy-3-phenylchromen-2-one (PubChem CID 23346434) has the molecular formula C21H19NO3 and a molecular weight of 333.39 g/mol. Its IUPAC name is 5-[(but-3-yn-2-ylamino)methyl]-8-methoxy-3-phenylchromen-2-one.

Molecular Properties

Compound Name5-[(but-3-yn-2-ylamino)methyl]-8-methoxy-3-phenylchromen-2-one
PubChem CID23346434
Molecular FormulaC21H19NO3
Molecular Weight333.39 g/mol
Exact Mass333.14
IUPAC Name5-[(but-3-yn-2-ylamino)methyl]-8-methoxy-3-phenylchromen-2-one
SMILESC#CC(C)NCc1ccc(OC)c2oc(=O)c(-c3ccccc3)cc12
InChIInChI=1S/C21H19NO3/c1-4-14(2)22-13-16-10-11-19(24-3)20-17(16)12-18(21(23)25-20)15-8-6-5-7-9-15/h1,5-12,14,22H,13H2,2-3H3
InChIKeyCJUAOPOHJWKKNE-UHFFFAOYSA-N
XLogP3.58
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(but-3-yn-2-ylamino)methyl]-8-methoxy-3-phenylchromen-2-one?
The IUPAC name of 5-[(but-3-yn-2-ylamino)methyl]-8-methoxy-3-phenylchromen-2-one (CID 23346434) is 5-[(but-3-yn-2-ylamino)methyl]-8-methoxy-3-phenylchromen-2-one.
What is the SMILES notation for 5-[(but-3-yn-2-ylamino)methyl]-8-methoxy-3-phenylchromen-2-one?
The canonical SMILES for 5-[(but-3-yn-2-ylamino)methyl]-8-methoxy-3-phenylchromen-2-one is C#CC(C)NCc1ccc(OC)c2oc(=O)c(-c3ccccc3)cc12.
What is the InChIKey of 5-[(but-3-yn-2-ylamino)methyl]-8-methoxy-3-phenylchromen-2-one?
The InChIKey is CJUAOPOHJWKKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO3/c1-4-14(2)22-13-16-10-11-19(24-3)20-17(16)12-18(21(23)25-20)15-8-6-5-7-9-15/h1,5-12,14,22H,13H2,2-3H3.
What are the key properties of 5-[(but-3-yn-2-ylamino)methyl]-8-methoxy-3-phenylchromen-2-one?
5-[(but-3-yn-2-ylamino)methyl]-8-methoxy-3-phenylchromen-2-one has a molecular weight of 333.39 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(but-3-yn-2-ylamino)methyl]-8-methoxy-3-phenylchromen-2-one is sourced from PubChem (CID 23346434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).