N-(3-methylpent-1-yn-3-yl)-2-oxo-8-prop-2-enylchromene-3-carboxamide

C19H19NO3 — CID 3425553

IUPACN-(3-methylpent-1-yn-3-yl)-2-oxo-8-prop-2-enylchromene-3-carboxamide
SMILESC#CC(C)(CC)NC(=O)c1cc2cccc(CC=C)c2oc1=O
InChIInChI=1S/C19H19NO3/c1-5-9-13-10-8-11-14-12-15(18(22)23-16(13)14)17(21)20-19(4,6-2)7-3/h2,5,8,10-12H,1,7,9H2,3-4H3,(H,20,21)
InChIKeyANSFCQCVFAEYEK-UHFFFAOYSA-N
MW309.37 g/mol
LogP3.05
Rot. Bonds5

About N-(3-methylpent-1-yn-3-yl)-2-oxo-8-prop-2-enylchromene-3-carboxamide

N-(3-methylpent-1-yn-3-yl)-2-oxo-8-prop-2-enylchromene-3-carboxamide (PubChem CID 3425553) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is N-(3-methylpent-1-yn-3-yl)-2-oxo-8-prop-2-enylchromene-3-carboxamide.

Molecular Properties

Compound NameN-(3-methylpent-1-yn-3-yl)-2-oxo-8-prop-2-enylchromene-3-carboxamide
PubChem CID3425553
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC NameN-(3-methylpent-1-yn-3-yl)-2-oxo-8-prop-2-enylchromene-3-carboxamide
SMILESC#CC(C)(CC)NC(=O)c1cc2cccc(CC=C)c2oc1=O
InChIInChI=1S/C19H19NO3/c1-5-9-13-10-8-11-14-12-15(18(22)23-16(13)14)17(21)20-19(4,6-2)7-3/h2,5,8,10-12H,1,7,9H2,3-4H3,(H,20,21)
InChIKeyANSFCQCVFAEYEK-UHFFFAOYSA-N
XLogP3.05
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylpent-1-yn-3-yl)-2-oxo-8-prop-2-enylchromene-3-carboxamide?
The IUPAC name of N-(3-methylpent-1-yn-3-yl)-2-oxo-8-prop-2-enylchromene-3-carboxamide (CID 3425553) is N-(3-methylpent-1-yn-3-yl)-2-oxo-8-prop-2-enylchromene-3-carboxamide.
What is the SMILES notation for N-(3-methylpent-1-yn-3-yl)-2-oxo-8-prop-2-enylchromene-3-carboxamide?
The canonical SMILES for N-(3-methylpent-1-yn-3-yl)-2-oxo-8-prop-2-enylchromene-3-carboxamide is C#CC(C)(CC)NC(=O)c1cc2cccc(CC=C)c2oc1=O.
What is the InChIKey of N-(3-methylpent-1-yn-3-yl)-2-oxo-8-prop-2-enylchromene-3-carboxamide?
The InChIKey is ANSFCQCVFAEYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3/c1-5-9-13-10-8-11-14-12-15(18(22)23-16(13)14)17(21)20-19(4,6-2)7-3/h2,5,8,10-12H,1,7,9H2,3-4H3,(H,20,21).
What are the key properties of N-(3-methylpent-1-yn-3-yl)-2-oxo-8-prop-2-enylchromene-3-carboxamide?
N-(3-methylpent-1-yn-3-yl)-2-oxo-8-prop-2-enylchromene-3-carboxamide has a molecular weight of 309.37 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylpent-1-yn-3-yl)-2-oxo-8-prop-2-enylchromene-3-carboxamide is sourced from PubChem (CID 3425553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).