tert-butyl 4-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenoxy]-3-hydroxybutanoate

C34H41FN2O7 — CID 126639070

IUPACtert-butyl 4-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenoxy]-3-hydroxybutanoate
SMILESCOc1cc(OCC(O)CC(=O)OC(C)(C)C)ccc1-c1ccc2c(c1COc1cc(F)ccc1C)N(C)C(=O)C(C)(C)N2
InChIInChI=1S/C34H41FN2O7/c1-20-9-10-21(35)15-28(20)43-19-26-24(13-14-27-31(26)37(7)32(40)34(5,6)36-27)25-12-11-23(17-29(25)41-8)42-18-22(38)16-30(39)44-33(2,3)4/h9-15,17,22,36,38H,16,18-19H2,1-8H3
InChIKeyNNSNQZKFSYVKFX-UHFFFAOYSA-N
MW608.71 g/mol
LogP6.03
Rot. Bonds10

About tert-butyl 4-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenoxy]-3-hydroxybutanoate

tert-butyl 4-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenoxy]-3-hydroxybutanoate (PubChem CID 126639070) has the molecular formula C34H41FN2O7 and a molecular weight of 608.71 g/mol. Its IUPAC name is tert-butyl 4-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenoxy]-3-hydroxybutanoate.

Molecular Properties

Compound Nametert-butyl 4-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenoxy]-3-hydroxybutanoate
PubChem CID126639070
Molecular FormulaC34H41FN2O7
Molecular Weight608.71 g/mol
Exact Mass608.29
IUPAC Nametert-butyl 4-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenoxy]-3-hydroxybutanoate
SMILESCOc1cc(OCC(O)CC(=O)OC(C)(C)C)ccc1-c1ccc2c(c1COc1cc(F)ccc1C)N(C)C(=O)C(C)(C)N2
InChIInChI=1S/C34H41FN2O7/c1-20-9-10-21(35)15-28(20)43-19-26-24(13-14-27-31(26)37(7)32(40)34(5,6)36-27)25-12-11-23(17-29(25)41-8)42-18-22(38)16-30(39)44-33(2,3)4/h9-15,17,22,36,38H,16,18-19H2,1-8H3
InChIKeyNNSNQZKFSYVKFX-UHFFFAOYSA-N
XLogP6.03
TPSA106.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.71
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenoxy]-3-hydroxybutanoate?
The IUPAC name of tert-butyl 4-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenoxy]-3-hydroxybutanoate (CID 126639070) is tert-butyl 4-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenoxy]-3-hydroxybutanoate.
What is the SMILES notation for tert-butyl 4-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenoxy]-3-hydroxybutanoate?
The canonical SMILES for tert-butyl 4-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenoxy]-3-hydroxybutanoate is COc1cc(OCC(O)CC(=O)OC(C)(C)C)ccc1-c1ccc2c(c1COc1cc(F)ccc1C)N(C)C(=O)C(C)(C)N2.
What is the InChIKey of tert-butyl 4-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenoxy]-3-hydroxybutanoate?
The InChIKey is NNSNQZKFSYVKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41FN2O7/c1-20-9-10-21(35)15-28(20)43-19-26-24(13-14-27-31(26)37(7)32(40)34(5,6)36-27)25-12-11-23(17-29(25)41-8)42-18-22(38)16-30(39)44-33(2,3)4/h9-15,17,22,36,38H,16,18-19H2,1-8H3.
What are the key properties of tert-butyl 4-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenoxy]-3-hydroxybutanoate?
tert-butyl 4-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenoxy]-3-hydroxybutanoate has a molecular weight of 608.71 g/mol, XLogP of 6.03, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenoxy]-3-hydroxybutanoate is sourced from PubChem (CID 126639070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).