2-(3-benzyl-4-methyl-2-oxochromen-7-yl)-2,2-difluoro-N,N-dimethylacetamide

C21H19F2NO3 — CID 21024386

IUPAC2-(3-benzyl-4-methyl-2-oxochromen-7-yl)-2,2-difluoro-N,N-dimethylacetamide
SMILESCc1c(Cc2ccccc2)c(=O)oc2cc(C(F)(F)C(=O)N(C)C)ccc12
InChIInChI=1S/C21H19F2NO3/c1-13-16-10-9-15(21(22,23)20(26)24(2)3)12-18(16)27-19(25)17(13)11-14-7-5-4-6-8-14/h4-10,12H,11H2,1-3H3
InChIKeyRCCDDIDMRAFVFD-UHFFFAOYSA-N
MW371.38 g/mol
LogP3.87
Rot. Bonds4

About 2-(3-benzyl-4-methyl-2-oxochromen-7-yl)-2,2-difluoro-N,N-dimethylacetamide

2-(3-benzyl-4-methyl-2-oxochromen-7-yl)-2,2-difluoro-N,N-dimethylacetamide (PubChem CID 21024386) has the molecular formula C21H19F2NO3 and a molecular weight of 371.38 g/mol. Its IUPAC name is 2-(3-benzyl-4-methyl-2-oxochromen-7-yl)-2,2-difluoro-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-(3-benzyl-4-methyl-2-oxochromen-7-yl)-2,2-difluoro-N,N-dimethylacetamide
PubChem CID21024386
Molecular FormulaC21H19F2NO3
Molecular Weight371.38 g/mol
Exact Mass371.13
IUPAC Name2-(3-benzyl-4-methyl-2-oxochromen-7-yl)-2,2-difluoro-N,N-dimethylacetamide
SMILESCc1c(Cc2ccccc2)c(=O)oc2cc(C(F)(F)C(=O)N(C)C)ccc12
InChIInChI=1S/C21H19F2NO3/c1-13-16-10-9-15(21(22,23)20(26)24(2)3)12-18(16)27-19(25)17(13)11-14-7-5-4-6-8-14/h4-10,12H,11H2,1-3H3
InChIKeyRCCDDIDMRAFVFD-UHFFFAOYSA-N
XLogP3.87
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.38
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-4-methyl-2-oxochromen-7-yl)-2,2-difluoro-N,N-dimethylacetamide?
The IUPAC name of 2-(3-benzyl-4-methyl-2-oxochromen-7-yl)-2,2-difluoro-N,N-dimethylacetamide (CID 21024386) is 2-(3-benzyl-4-methyl-2-oxochromen-7-yl)-2,2-difluoro-N,N-dimethylacetamide.
What is the SMILES notation for 2-(3-benzyl-4-methyl-2-oxochromen-7-yl)-2,2-difluoro-N,N-dimethylacetamide?
The canonical SMILES for 2-(3-benzyl-4-methyl-2-oxochromen-7-yl)-2,2-difluoro-N,N-dimethylacetamide is Cc1c(Cc2ccccc2)c(=O)oc2cc(C(F)(F)C(=O)N(C)C)ccc12.
What is the InChIKey of 2-(3-benzyl-4-methyl-2-oxochromen-7-yl)-2,2-difluoro-N,N-dimethylacetamide?
The InChIKey is RCCDDIDMRAFVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2NO3/c1-13-16-10-9-15(21(22,23)20(26)24(2)3)12-18(16)27-19(25)17(13)11-14-7-5-4-6-8-14/h4-10,12H,11H2,1-3H3.
What are the key properties of 2-(3-benzyl-4-methyl-2-oxochromen-7-yl)-2,2-difluoro-N,N-dimethylacetamide?
2-(3-benzyl-4-methyl-2-oxochromen-7-yl)-2,2-difluoro-N,N-dimethylacetamide has a molecular weight of 371.38 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-4-methyl-2-oxochromen-7-yl)-2,2-difluoro-N,N-dimethylacetamide is sourced from PubChem (CID 21024386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).