3-(2-methylimidazole-1-carbonyl)-8-prop-2-enylchromen-2-one

C17H14N2O3 — CID 21239634

IUPAC3-(2-methylimidazole-1-carbonyl)-8-prop-2-enylchromen-2-one
SMILESC=CCc1cccc2cc(C(=O)n3ccnc3C)c(=O)oc12
InChIInChI=1S/C17H14N2O3/c1-3-5-12-6-4-7-13-10-14(17(21)22-15(12)13)16(20)19-9-8-18-11(19)2/h3-4,6-10H,1,5H2,2H3
InChIKeyXQTDIEFHTJXWRM-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.71
Rot. Bonds3

About 3-(2-methylimidazole-1-carbonyl)-8-prop-2-enylchromen-2-one

3-(2-methylimidazole-1-carbonyl)-8-prop-2-enylchromen-2-one (PubChem CID 21239634) has the molecular formula C17H14N2O3 and a molecular weight of 294.31 g/mol. Its IUPAC name is 3-(2-methylimidazole-1-carbonyl)-8-prop-2-enylchromen-2-one.

Molecular Properties

Compound Name3-(2-methylimidazole-1-carbonyl)-8-prop-2-enylchromen-2-one
PubChem CID21239634
Molecular FormulaC17H14N2O3
Molecular Weight294.31 g/mol
Exact Mass294.10
IUPAC Name3-(2-methylimidazole-1-carbonyl)-8-prop-2-enylchromen-2-one
SMILESC=CCc1cccc2cc(C(=O)n3ccnc3C)c(=O)oc12
InChIInChI=1S/C17H14N2O3/c1-3-5-12-6-4-7-13-10-14(17(21)22-15(12)13)16(20)19-9-8-18-11(19)2/h3-4,6-10H,1,5H2,2H3
InChIKeyXQTDIEFHTJXWRM-UHFFFAOYSA-N
XLogP2.71
TPSA65.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2-oxo-8-prop-2-enylchromene-3-carbonyl)-8-prop-2-enylchromen-2-one
CID 56694172
2-oxo-8-prop-2-enyl-N-(1,2,4-triazol-4-yl)chromene-3-carboxamide
CID 21176516
N'-(2-oxo-8-prop-2-enylchromene-3-carbonyl)pyridine-4-carbohydrazide
CID 785049
N-cyclohexyl-2-oxo-8-prop-2-enylchromene-3-carboxamide
CID 785044
N-(2,4-dimethylphenyl)-2-oxo-8-prop-2-enylchromene-3-carboxamide
CID 810659
N-(2-oxo-8-prop-2-enylchromen-3-yl)acetamide
CID 763579
8-prop-2-enyl-3-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)chromen-2-one
CID 6969016
N-(3,4-dichlorophenyl)-2-oxo-8-prop-2-enylchromene-3-carboxamide
CID 1108271
N-(3-hydroxyphenyl)-2-oxo-8-prop-2-enylchromene-3-carboxamide
CID 804653
2-[methyl-(2-oxo-8-prop-2-enylchromene-3-carbonyl)amino]benzoic acid
CID 21235323
N'-(3,4-dimethoxybenzoyl)-2-oxo-8-prop-2-enylchromene-3-carbohydrazide
CID 1122732
N-(2-bromophenyl)-2-oxo-8-prop-2-enylchromene-3-carboxamide
CID 611701

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylimidazole-1-carbonyl)-8-prop-2-enylchromen-2-one?
The IUPAC name of 3-(2-methylimidazole-1-carbonyl)-8-prop-2-enylchromen-2-one (CID 21239634) is 3-(2-methylimidazole-1-carbonyl)-8-prop-2-enylchromen-2-one.
What is the SMILES notation for 3-(2-methylimidazole-1-carbonyl)-8-prop-2-enylchromen-2-one?
The canonical SMILES for 3-(2-methylimidazole-1-carbonyl)-8-prop-2-enylchromen-2-one is C=CCc1cccc2cc(C(=O)n3ccnc3C)c(=O)oc12.
What is the InChIKey of 3-(2-methylimidazole-1-carbonyl)-8-prop-2-enylchromen-2-one?
The InChIKey is XQTDIEFHTJXWRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3/c1-3-5-12-6-4-7-13-10-14(17(21)22-15(12)13)16(20)19-9-8-18-11(19)2/h3-4,6-10H,1,5H2,2H3.
What are the key properties of 3-(2-methylimidazole-1-carbonyl)-8-prop-2-enylchromen-2-one?
3-(2-methylimidazole-1-carbonyl)-8-prop-2-enylchromen-2-one has a molecular weight of 294.31 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylimidazole-1-carbonyl)-8-prop-2-enylchromen-2-one is sourced from PubChem (CID 21239634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).