1-[2-(2,4-difluorophenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-N-ethyl-3-methyl-4-oxoquinoline-7-carboxamide

C28H26F2N2O4 — CID 146575544

IUPAC1-[2-(2,4-difluorophenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-N-ethyl-3-methyl-4-oxoquinoline-7-carboxamide
SMILESCCNC(=O)c1ccc2c(=O)c(C)cn(-c3cc(C(C)(C)O)ccc3Oc3ccc(F)cc3F)c2c1
InChIInChI=1S/C28H26F2N2O4/c1-5-31-27(34)17-6-9-20-22(12-17)32(15-16(2)26(20)33)23-13-18(28(3,4)35)7-10-25(23)36-24-11-8-19(29)14-21(24)30/h6-15,35H,5H2,1-4H3,(H,31,34)
InChIKeyWOUJXVIUQQZHHJ-UHFFFAOYSA-N
MW492.52 g/mol
LogP5.35
Rot. Bonds6

About 1-[2-(2,4-difluorophenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-N-ethyl-3-methyl-4-oxoquinoline-7-carboxamide

1-[2-(2,4-difluorophenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-N-ethyl-3-methyl-4-oxoquinoline-7-carboxamide (PubChem CID 146575544) has the molecular formula C28H26F2N2O4 and a molecular weight of 492.52 g/mol. Its IUPAC name is 1-[2-(2,4-difluorophenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-N-ethyl-3-methyl-4-oxoquinoline-7-carboxamide.

Molecular Properties

Compound Name1-[2-(2,4-difluorophenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-N-ethyl-3-methyl-4-oxoquinoline-7-carboxamide
PubChem CID146575544
Molecular FormulaC28H26F2N2O4
Molecular Weight492.52 g/mol
Exact Mass492.19
IUPAC Name1-[2-(2,4-difluorophenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-N-ethyl-3-methyl-4-oxoquinoline-7-carboxamide
SMILESCCNC(=O)c1ccc2c(=O)c(C)cn(-c3cc(C(C)(C)O)ccc3Oc3ccc(F)cc3F)c2c1
InChIInChI=1S/C28H26F2N2O4/c1-5-31-27(34)17-6-9-20-22(12-17)32(15-16(2)26(20)33)23-13-18(28(3,4)35)7-10-25(23)36-24-11-8-19(29)14-21(24)30/h6-15,35H,5H2,1-4H3,(H,31,34)
InChIKeyWOUJXVIUQQZHHJ-UHFFFAOYSA-N
XLogP5.35
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.52
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-difluorophenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-N-ethyl-3-methyl-4-oxoquinoline-7-carboxamide?
The IUPAC name of 1-[2-(2,4-difluorophenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-N-ethyl-3-methyl-4-oxoquinoline-7-carboxamide (CID 146575544) is 1-[2-(2,4-difluorophenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-N-ethyl-3-methyl-4-oxoquinoline-7-carboxamide.
What is the SMILES notation for 1-[2-(2,4-difluorophenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-N-ethyl-3-methyl-4-oxoquinoline-7-carboxamide?
The canonical SMILES for 1-[2-(2,4-difluorophenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-N-ethyl-3-methyl-4-oxoquinoline-7-carboxamide is CCNC(=O)c1ccc2c(=O)c(C)cn(-c3cc(C(C)(C)O)ccc3Oc3ccc(F)cc3F)c2c1.
What is the InChIKey of 1-[2-(2,4-difluorophenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-N-ethyl-3-methyl-4-oxoquinoline-7-carboxamide?
The InChIKey is WOUJXVIUQQZHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N2O4/c1-5-31-27(34)17-6-9-20-22(12-17)32(15-16(2)26(20)33)23-13-18(28(3,4)35)7-10-25(23)36-24-11-8-19(29)14-21(24)30/h6-15,35H,5H2,1-4H3,(H,31,34).
What are the key properties of 1-[2-(2,4-difluorophenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-N-ethyl-3-methyl-4-oxoquinoline-7-carboxamide?
1-[2-(2,4-difluorophenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-N-ethyl-3-methyl-4-oxoquinoline-7-carboxamide has a molecular weight of 492.52 g/mol, XLogP of 5.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-difluorophenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-N-ethyl-3-methyl-4-oxoquinoline-7-carboxamide is sourced from PubChem (CID 146575544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).