tert-butyl [6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] carbonate

C29H25ClF3NO6 — CID 126497894

IUPACtert-butyl [6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] carbonate
SMILESCc1nc2cc(CO)c(Cl)cc2c(OC(=O)OC(C)(C)C)c1-c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C29H25ClF3NO6/c1-16-25(17-5-7-19(8-6-17)37-20-9-11-21(12-10-20)39-29(31,32)33)26(38-27(36)40-28(2,3)4)22-14-23(30)18(15-35)13-24(22)34-16/h5-14,35H,15H2,1-4H3
InChIKeyBFSUEBJMRQTHIT-UHFFFAOYSA-N
MW575.97 g/mol
LogP8.36
Rot. Bonds6

About tert-butyl [6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] carbonate

tert-butyl [6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] carbonate (PubChem CID 126497894) has the molecular formula C29H25ClF3NO6 and a molecular weight of 575.97 g/mol. Its IUPAC name is tert-butyl [6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] carbonate
PubChem CID126497894
Molecular FormulaC29H25ClF3NO6
Molecular Weight575.97 g/mol
Exact Mass575.13
IUPAC Nametert-butyl [6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] carbonate
SMILESCc1nc2cc(CO)c(Cl)cc2c(OC(=O)OC(C)(C)C)c1-c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C29H25ClF3NO6/c1-16-25(17-5-7-19(8-6-17)37-20-9-11-21(12-10-20)39-29(31,32)33)26(38-27(36)40-28(2,3)4)22-14-23(30)18(15-35)13-24(22)34-16/h5-14,35H,15H2,1-4H3
InChIKeyBFSUEBJMRQTHIT-UHFFFAOYSA-N
XLogP8.36
TPSA87.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.97
LogP ≤ 58.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl [6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] carbonate?
The IUPAC name of tert-butyl [6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] carbonate (CID 126497894) is tert-butyl [6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] carbonate.
What is the SMILES notation for tert-butyl [6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] carbonate?
The canonical SMILES for tert-butyl [6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] carbonate is Cc1nc2cc(CO)c(Cl)cc2c(OC(=O)OC(C)(C)C)c1-c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of tert-butyl [6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] carbonate?
The InChIKey is BFSUEBJMRQTHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClF3NO6/c1-16-25(17-5-7-19(8-6-17)37-20-9-11-21(12-10-20)39-29(31,32)33)26(38-27(36)40-28(2,3)4)22-14-23(30)18(15-35)13-24(22)34-16/h5-14,35H,15H2,1-4H3.
What are the key properties of tert-butyl [6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] carbonate?
tert-butyl [6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] carbonate has a molecular weight of 575.97 g/mol, XLogP of 8.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] carbonate is sourced from PubChem (CID 126497894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).