N-(3,4-difluorophenyl)-2-[6-ethyl-2-methyl-4-oxo-3-(1-phenylpyrazol-4-yl)chromen-7-yl]oxyacetamide

C29H23F2N3O4 — CID 2362447

IUPACN-(3,4-difluorophenyl)-2-[6-ethyl-2-methyl-4-oxo-3-(1-phenylpyrazol-4-yl)chromen-7-yl]oxyacetamide
SMILESCCc1cc2c(=O)c(-c3cnn(-c4ccccc4)c3)c(C)oc2cc1OCC(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C29H23F2N3O4/c1-3-18-11-22-26(13-25(18)37-16-27(35)33-20-9-10-23(30)24(31)12-20)38-17(2)28(29(22)36)19-14-32-34(15-19)21-7-5-4-6-8-21/h4-15H,3,16H2,1-2H3,(H,33,35)
InChIKeyUIEUHTKYIICRLO-UHFFFAOYSA-N
MW515.52 g/mol
LogP5.81
Rot. Bonds7

About N-(3,4-difluorophenyl)-2-[6-ethyl-2-methyl-4-oxo-3-(1-phenylpyrazol-4-yl)chromen-7-yl]oxyacetamide

N-(3,4-difluorophenyl)-2-[6-ethyl-2-methyl-4-oxo-3-(1-phenylpyrazol-4-yl)chromen-7-yl]oxyacetamide (PubChem CID 2362447) has the molecular formula C29H23F2N3O4 and a molecular weight of 515.52 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-2-[6-ethyl-2-methyl-4-oxo-3-(1-phenylpyrazol-4-yl)chromen-7-yl]oxyacetamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-2-[6-ethyl-2-methyl-4-oxo-3-(1-phenylpyrazol-4-yl)chromen-7-yl]oxyacetamide
PubChem CID2362447
Molecular FormulaC29H23F2N3O4
Molecular Weight515.52 g/mol
Exact Mass515.17
IUPAC NameN-(3,4-difluorophenyl)-2-[6-ethyl-2-methyl-4-oxo-3-(1-phenylpyrazol-4-yl)chromen-7-yl]oxyacetamide
SMILESCCc1cc2c(=O)c(-c3cnn(-c4ccccc4)c3)c(C)oc2cc1OCC(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C29H23F2N3O4/c1-3-18-11-22-26(13-25(18)37-16-27(35)33-20-9-10-23(30)24(31)12-20)38-17(2)28(29(22)36)19-14-32-34(15-19)21-7-5-4-6-8-21/h4-15H,3,16H2,1-2H3,(H,33,35)
InChIKeyUIEUHTKYIICRLO-UHFFFAOYSA-N
XLogP5.81
TPSA86.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.52
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-2-[6-ethyl-2-methyl-4-oxo-3-(1-phenylpyrazol-4-yl)chromen-7-yl]oxyacetamide?
The IUPAC name of N-(3,4-difluorophenyl)-2-[6-ethyl-2-methyl-4-oxo-3-(1-phenylpyrazol-4-yl)chromen-7-yl]oxyacetamide (CID 2362447) is N-(3,4-difluorophenyl)-2-[6-ethyl-2-methyl-4-oxo-3-(1-phenylpyrazol-4-yl)chromen-7-yl]oxyacetamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-2-[6-ethyl-2-methyl-4-oxo-3-(1-phenylpyrazol-4-yl)chromen-7-yl]oxyacetamide?
The canonical SMILES for N-(3,4-difluorophenyl)-2-[6-ethyl-2-methyl-4-oxo-3-(1-phenylpyrazol-4-yl)chromen-7-yl]oxyacetamide is CCc1cc2c(=O)c(-c3cnn(-c4ccccc4)c3)c(C)oc2cc1OCC(=O)Nc1ccc(F)c(F)c1.
What is the InChIKey of N-(3,4-difluorophenyl)-2-[6-ethyl-2-methyl-4-oxo-3-(1-phenylpyrazol-4-yl)chromen-7-yl]oxyacetamide?
The InChIKey is UIEUHTKYIICRLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F2N3O4/c1-3-18-11-22-26(13-25(18)37-16-27(35)33-20-9-10-23(30)24(31)12-20)38-17(2)28(29(22)36)19-14-32-34(15-19)21-7-5-4-6-8-21/h4-15H,3,16H2,1-2H3,(H,33,35).
What are the key properties of N-(3,4-difluorophenyl)-2-[6-ethyl-2-methyl-4-oxo-3-(1-phenylpyrazol-4-yl)chromen-7-yl]oxyacetamide?
N-(3,4-difluorophenyl)-2-[6-ethyl-2-methyl-4-oxo-3-(1-phenylpyrazol-4-yl)chromen-7-yl]oxyacetamide has a molecular weight of 515.52 g/mol, XLogP of 5.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-2-[6-ethyl-2-methyl-4-oxo-3-(1-phenylpyrazol-4-yl)chromen-7-yl]oxyacetamide is sourced from PubChem (CID 2362447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).