[6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] (2,2-dimethyl-1,3-dioxolan-4-yl)methyl carbonate

C31H27ClF3NO8 — CID 126497864

IUPAC[6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] (2,2-dimethyl-1,3-dioxolan-4-yl)methyl carbonate
SMILESCc1nc2cc(CO)c(Cl)cc2c(OC(=O)OCC2COC(C)(C)O2)c1-c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C31H27ClF3NO8/c1-17-27(18-4-6-20(7-5-18)41-21-8-10-22(11-9-21)44-31(33,34)35)28(24-13-25(32)19(14-37)12-26(24)36-17)42-29(38)39-15-23-16-40-30(2,3)43-23/h4-13,23,37H,14-16H2,1-3H3
InChIKeyWUVGCVSIVPGKHA-UHFFFAOYSA-N
MW634.00 g/mol
LogP7.71
Rot. Bonds8

About [6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] (2,2-dimethyl-1,3-dioxolan-4-yl)methyl carbonate

[6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] (2,2-dimethyl-1,3-dioxolan-4-yl)methyl carbonate (PubChem CID 126497864) has the molecular formula C31H27ClF3NO8 and a molecular weight of 634.00 g/mol. Its IUPAC name is [6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] (2,2-dimethyl-1,3-dioxolan-4-yl)methyl carbonate.

Molecular Properties

Compound Name[6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] (2,2-dimethyl-1,3-dioxolan-4-yl)methyl carbonate
PubChem CID126497864
Molecular FormulaC31H27ClF3NO8
Molecular Weight634.00 g/mol
Exact Mass633.14
IUPAC Name[6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] (2,2-dimethyl-1,3-dioxolan-4-yl)methyl carbonate
SMILESCc1nc2cc(CO)c(Cl)cc2c(OC(=O)OCC2COC(C)(C)O2)c1-c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C31H27ClF3NO8/c1-17-27(18-4-6-20(7-5-18)41-21-8-10-22(11-9-21)44-31(33,34)35)28(24-13-25(32)19(14-37)12-26(24)36-17)42-29(38)39-15-23-16-40-30(2,3)43-23/h4-13,23,37H,14-16H2,1-3H3
InChIKeyWUVGCVSIVPGKHA-UHFFFAOYSA-N
XLogP7.71
TPSA105.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.00
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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] (2,2-dimethyl-1,3-dioxolan-4-yl)methyl carbonate?
The IUPAC name of [6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] (2,2-dimethyl-1,3-dioxolan-4-yl)methyl carbonate (CID 126497864) is [6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] (2,2-dimethyl-1,3-dioxolan-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] (2,2-dimethyl-1,3-dioxolan-4-yl)methyl carbonate?
The canonical SMILES for [6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] (2,2-dimethyl-1,3-dioxolan-4-yl)methyl carbonate is Cc1nc2cc(CO)c(Cl)cc2c(OC(=O)OCC2COC(C)(C)O2)c1-c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of [6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] (2,2-dimethyl-1,3-dioxolan-4-yl)methyl carbonate?
The InChIKey is WUVGCVSIVPGKHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClF3NO8/c1-17-27(18-4-6-20(7-5-18)41-21-8-10-22(11-9-21)44-31(33,34)35)28(24-13-25(32)19(14-37)12-26(24)36-17)42-29(38)39-15-23-16-40-30(2,3)43-23/h4-13,23,37H,14-16H2,1-3H3.
What are the key properties of [6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] (2,2-dimethyl-1,3-dioxolan-4-yl)methyl carbonate?
[6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] (2,2-dimethyl-1,3-dioxolan-4-yl)methyl carbonate has a molecular weight of 634.00 g/mol, XLogP of 7.71, 8 rotatable bonds, 1 hydrogen bond donors, and 9 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] (2,2-dimethyl-1,3-dioxolan-4-yl)methyl carbonate is sourced from PubChem (CID 126497864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).