N-ethyl-1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-methyl-4-oxoquinoline-6-carboxamide

C30H31FN2O4 — CID 146575534

IUPACN-ethyl-1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-methyl-4-oxoquinoline-6-carboxamide
SMILESCCNC(=O)c1ccc2c(c1)c(=O)c(C)cn2-c1cc(C(C)(C)O)ccc1Oc1c(C)cc(F)cc1C
InChIInChI=1S/C30H31FN2O4/c1-7-32-29(35)20-8-10-24-23(14-20)27(34)19(4)16-33(24)25-15-21(30(5,6)36)9-11-26(25)37-28-17(2)12-22(31)13-18(28)3/h8-16,36H,7H2,1-6H3,(H,32,35)
InChIKeyRMEMWOJTCITWTP-UHFFFAOYSA-N
MW502.59 g/mol
LogP5.82
Rot. Bonds6

About N-ethyl-1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-methyl-4-oxoquinoline-6-carboxamide

N-ethyl-1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-methyl-4-oxoquinoline-6-carboxamide (PubChem CID 146575534) has the molecular formula C30H31FN2O4 and a molecular weight of 502.59 g/mol. Its IUPAC name is N-ethyl-1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-methyl-4-oxoquinoline-6-carboxamide.

Molecular Properties

Compound NameN-ethyl-1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-methyl-4-oxoquinoline-6-carboxamide
PubChem CID146575534
Molecular FormulaC30H31FN2O4
Molecular Weight502.59 g/mol
Exact Mass502.23
IUPAC NameN-ethyl-1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-methyl-4-oxoquinoline-6-carboxamide
SMILESCCNC(=O)c1ccc2c(c1)c(=O)c(C)cn2-c1cc(C(C)(C)O)ccc1Oc1c(C)cc(F)cc1C
InChIInChI=1S/C30H31FN2O4/c1-7-32-29(35)20-8-10-24-23(14-20)27(34)19(4)16-33(24)25-15-21(30(5,6)36)9-11-26(25)37-28-17(2)12-22(31)13-18(28)3/h8-16,36H,7H2,1-6H3,(H,32,35)
InChIKeyRMEMWOJTCITWTP-UHFFFAOYSA-N
XLogP5.82
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.59
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-methyl-4-oxoquinoline-6-carboxamide?
The IUPAC name of N-ethyl-1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-methyl-4-oxoquinoline-6-carboxamide (CID 146575534) is N-ethyl-1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-methyl-4-oxoquinoline-6-carboxamide.
What is the SMILES notation for N-ethyl-1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-methyl-4-oxoquinoline-6-carboxamide?
The canonical SMILES for N-ethyl-1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-methyl-4-oxoquinoline-6-carboxamide is CCNC(=O)c1ccc2c(c1)c(=O)c(C)cn2-c1cc(C(C)(C)O)ccc1Oc1c(C)cc(F)cc1C.
What is the InChIKey of N-ethyl-1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-methyl-4-oxoquinoline-6-carboxamide?
The InChIKey is RMEMWOJTCITWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN2O4/c1-7-32-29(35)20-8-10-24-23(14-20)27(34)19(4)16-33(24)25-15-21(30(5,6)36)9-11-26(25)37-28-17(2)12-22(31)13-18(28)3/h8-16,36H,7H2,1-6H3,(H,32,35).
What are the key properties of N-ethyl-1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-methyl-4-oxoquinoline-6-carboxamide?
N-ethyl-1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-methyl-4-oxoquinoline-6-carboxamide has a molecular weight of 502.59 g/mol, XLogP of 5.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-methyl-4-oxoquinoline-6-carboxamide is sourced from PubChem (CID 146575534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).