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

C28H23ClF3NO7 — CID 126497868

IUPAC[6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl]oxymethyl ethyl carbonate
SMILESCCOC(=O)OCOc1c(-c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)c(C)nc2cc(CO)c(Cl)cc12
InChIInChI=1S/C28H23ClF3NO7/c1-3-36-27(35)38-15-37-26-22-13-23(29)18(14-34)12-24(22)33-16(2)25(26)17-4-6-19(7-5-17)39-20-8-10-21(11-9-20)40-28(30,31)32/h4-13,34H,3,14-15H2,1-2H3
InChIKeyTVTXJJLZDDWYCQ-UHFFFAOYSA-N
MW577.94 g/mol
LogP7.56
Rot. Bonds9

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

[6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl]oxymethyl ethyl carbonate (PubChem CID 126497868) has the molecular formula C28H23ClF3NO7 and a molecular weight of 577.94 g/mol. Its IUPAC name is [6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl]oxymethyl ethyl carbonate.

Molecular Properties

Compound Name[6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl]oxymethyl ethyl carbonate
PubChem CID126497868
Molecular FormulaC28H23ClF3NO7
Molecular Weight577.94 g/mol
Exact Mass577.11
IUPAC Name[6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl]oxymethyl ethyl carbonate
SMILESCCOC(=O)OCOc1c(-c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)c(C)nc2cc(CO)c(Cl)cc12
InChIInChI=1S/C28H23ClF3NO7/c1-3-36-27(35)38-15-37-26-22-13-23(29)18(14-34)12-24(22)33-16(2)25(26)17-4-6-19(7-5-17)39-20-8-10-21(11-9-20)40-28(30,31)32/h4-13,34H,3,14-15H2,1-2H3
InChIKeyTVTXJJLZDDWYCQ-UHFFFAOYSA-N
XLogP7.56
TPSA96.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.94
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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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]oxymethyl ethyl carbonate?
The IUPAC name of [6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl]oxymethyl ethyl carbonate (CID 126497868) is [6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl]oxymethyl ethyl carbonate.
What is the SMILES notation for [6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl]oxymethyl ethyl carbonate?
The canonical SMILES for [6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl]oxymethyl ethyl carbonate is CCOC(=O)OCOc1c(-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]oxymethyl ethyl carbonate?
The InChIKey is TVTXJJLZDDWYCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClF3NO7/c1-3-36-27(35)38-15-37-26-22-13-23(29)18(14-34)12-24(22)33-16(2)25(26)17-4-6-19(7-5-17)39-20-8-10-21(11-9-20)40-28(30,31)32/h4-13,34H,3,14-15H2,1-2H3.
What are the key properties of [6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl]oxymethyl ethyl carbonate?
[6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl]oxymethyl ethyl carbonate has a molecular weight of 577.94 g/mol, XLogP of 7.56, 9 rotatable bonds, 1 hydrogen bond donors, and 8 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]oxymethyl ethyl carbonate is sourced from PubChem (CID 126497868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).