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

C26H19ClF3NO6 — CID 126497888

IUPAC[6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] methyl carbonate
SMILESCOC(=O)Oc1c(-c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)c(C)nc2cc(CO)c(Cl)cc12
InChIInChI=1S/C26H19ClF3NO6/c1-14-23(24(36-25(33)34-2)20-12-21(27)16(13-32)11-22(20)31-14)15-3-5-17(6-4-15)35-18-7-9-19(10-8-18)37-26(28,29)30/h3-12,32H,13H2,1-2H3
InChIKeyRYVLDKXEQPLLPA-UHFFFAOYSA-N
MW533.89 g/mol
LogP7.19
Rot. Bonds6

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

[6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] methyl carbonate (PubChem CID 126497888) has the molecular formula C26H19ClF3NO6 and a molecular weight of 533.89 g/mol. Its IUPAC name is [6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] methyl carbonate.

Molecular Properties

Compound Name[6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] methyl carbonate
PubChem CID126497888
Molecular FormulaC26H19ClF3NO6
Molecular Weight533.89 g/mol
Exact Mass533.09
IUPAC Name[6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] methyl carbonate
SMILESCOC(=O)Oc1c(-c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)c(C)nc2cc(CO)c(Cl)cc12
InChIInChI=1S/C26H19ClF3NO6/c1-14-23(24(36-25(33)34-2)20-12-21(27)16(13-32)11-22(20)31-14)15-3-5-17(6-4-15)35-18-7-9-19(10-8-18)37-26(28,29)30/h3-12,32H,13H2,1-2H3
InChIKeyRYVLDKXEQPLLPA-UHFFFAOYSA-N
XLogP7.19
TPSA87.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.89
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] methyl carbonate?
The IUPAC name of [6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] methyl carbonate (CID 126497888) is [6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] methyl carbonate.
What is the SMILES notation for [6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] methyl carbonate?
The canonical SMILES for [6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] methyl carbonate is COC(=O)Oc1c(-c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)c(C)nc2cc(CO)c(Cl)cc12.
What is the InChIKey of [6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] methyl carbonate?
The InChIKey is RYVLDKXEQPLLPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClF3NO6/c1-14-23(24(36-25(33)34-2)20-12-21(27)16(13-32)11-22(20)31-14)15-3-5-17(6-4-15)35-18-7-9-19(10-8-18)37-26(28,29)30/h3-12,32H,13H2,1-2H3.
What are the key properties of [6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] methyl carbonate?
[6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] methyl carbonate has a molecular weight of 533.89 g/mol, XLogP of 7.19, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] methyl carbonate is sourced from PubChem (CID 126497888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).