N-(2,4-dimethylphenyl)-2-oxo-8-prop-2-enylchromene-3-carboxamide

C21H19NO3 — CID 810659

IUPACN-(2,4-dimethylphenyl)-2-oxo-8-prop-2-enylchromene-3-carboxamide
SMILESC=CCc1cccc2cc(C(=O)Nc3ccc(C)cc3C)c(=O)oc12
InChIInChI=1S/C21H19NO3/c1-4-6-15-7-5-8-16-12-17(21(24)25-19(15)16)20(23)22-18-10-9-13(2)11-14(18)3/h4-5,7-12H,1,6H2,2-3H3,(H,22,23)
InChIKeyZYXJAYYHIZMING-UHFFFAOYSA-N
MW333.39 g/mol
LogP4.39
Rot. Bonds4

About N-(2,4-dimethylphenyl)-2-oxo-8-prop-2-enylchromene-3-carboxamide

N-(2,4-dimethylphenyl)-2-oxo-8-prop-2-enylchromene-3-carboxamide (PubChem CID 810659) has the molecular formula C21H19NO3 and a molecular weight of 333.39 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-2-oxo-8-prop-2-enylchromene-3-carboxamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-2-oxo-8-prop-2-enylchromene-3-carboxamide
PubChem CID810659
Molecular FormulaC21H19NO3
Molecular Weight333.39 g/mol
Exact Mass333.14
IUPAC NameN-(2,4-dimethylphenyl)-2-oxo-8-prop-2-enylchromene-3-carboxamide
SMILESC=CCc1cccc2cc(C(=O)Nc3ccc(C)cc3C)c(=O)oc12
InChIInChI=1S/C21H19NO3/c1-4-6-15-7-5-8-16-12-17(21(24)25-19(15)16)20(23)22-18-10-9-13(2)11-14(18)3/h4-5,7-12H,1,6H2,2-3H3,(H,22,23)
InChIKeyZYXJAYYHIZMING-UHFFFAOYSA-N
XLogP4.39
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'coumarin_B(2)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(4-methyl-2-nitrophenyl)-2-oxo-8-prop-2-enylchromene-3-carboxamide
CID 2888714
N-(2-bromophenyl)-2-oxo-8-prop-2-enylchromene-3-carboxamide
CID 611701
N-(3-hydroxyphenyl)-2-oxo-8-prop-2-enylchromene-3-carboxamide
CID 804653
3-(2-oxo-8-prop-2-enylchromene-3-carbonyl)-8-prop-2-enylchromen-2-one
CID 56694172
N-(3,4-dichlorophenyl)-2-oxo-8-prop-2-enylchromene-3-carboxamide
CID 1108271
N-(2-oxo-8-prop-2-enylchromen-3-yl)acetamide
CID 763579
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-ethylphenyl)-8-methyl-2-oxochromene-3-carboxamide
CID 100794147
N'-(3,4-dimethoxybenzoyl)-2-oxo-8-prop-2-enylchromene-3-carbohydrazide
CID 1122732
methyl 3-[[4-[(2-oxo-8-prop-2-enylchromene-3-carbonyl)amino]phenyl]methylamino]propanoate
CID 24762691

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-2-oxo-8-prop-2-enylchromene-3-carboxamide?
The IUPAC name of N-(2,4-dimethylphenyl)-2-oxo-8-prop-2-enylchromene-3-carboxamide (CID 810659) is N-(2,4-dimethylphenyl)-2-oxo-8-prop-2-enylchromene-3-carboxamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-2-oxo-8-prop-2-enylchromene-3-carboxamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-2-oxo-8-prop-2-enylchromene-3-carboxamide is C=CCc1cccc2cc(C(=O)Nc3ccc(C)cc3C)c(=O)oc12.
What is the InChIKey of N-(2,4-dimethylphenyl)-2-oxo-8-prop-2-enylchromene-3-carboxamide?
The InChIKey is ZYXJAYYHIZMING-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO3/c1-4-6-15-7-5-8-16-12-17(21(24)25-19(15)16)20(23)22-18-10-9-13(2)11-14(18)3/h4-5,7-12H,1,6H2,2-3H3,(H,22,23).
What are the key properties of N-(2,4-dimethylphenyl)-2-oxo-8-prop-2-enylchromene-3-carboxamide?
N-(2,4-dimethylphenyl)-2-oxo-8-prop-2-enylchromene-3-carboxamide has a molecular weight of 333.39 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-2-oxo-8-prop-2-enylchromene-3-carboxamide is sourced from PubChem (CID 810659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).