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

C28H23ClF3NO7 — CID 126497871

IUPAC[6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] 2-methoxyethyl carbonate
SMILESCOCCOC(=O)Oc1c(-c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)c(C)nc2cc(CO)c(Cl)cc12
InChIInChI=1S/C28H23ClF3NO7/c1-16-25(17-3-5-19(6-4-17)38-20-7-9-21(10-8-20)40-28(30,31)32)26(39-27(35)37-12-11-36-2)22-14-23(29)18(15-34)13-24(22)33-16/h3-10,13-14,34H,11-12,15H2,1-2H3
InChIKeySZDGTUXLEQKWSB-UHFFFAOYSA-N
MW577.94 g/mol
LogP7.21
Rot. Bonds9

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

[6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] 2-methoxyethyl carbonate (PubChem CID 126497871) 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] 2-methoxyethyl carbonate.

Molecular Properties

Compound Name[6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] 2-methoxyethyl carbonate
PubChem CID126497871
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] 2-methoxyethyl carbonate
SMILESCOCCOC(=O)Oc1c(-c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)c(C)nc2cc(CO)c(Cl)cc12
InChIInChI=1S/C28H23ClF3NO7/c1-16-25(17-3-5-19(6-4-17)38-20-7-9-21(10-8-20)40-28(30,31)32)26(39-27(35)37-12-11-36-2)22-14-23(29)18(15-34)13-24(22)33-16/h3-10,13-14,34H,11-12,15H2,1-2H3
InChIKeySZDGTUXLEQKWSB-UHFFFAOYSA-N
XLogP7.21
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 ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-methoxyethyl carbonate?
The IUPAC name of [6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] 2-methoxyethyl carbonate (CID 126497871) is [6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] 2-methoxyethyl carbonate.
What is the SMILES notation for [6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] 2-methoxyethyl carbonate?
The canonical SMILES for [6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] 2-methoxyethyl carbonate is COCCOC(=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] 2-methoxyethyl carbonate?
The InChIKey is SZDGTUXLEQKWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClF3NO7/c1-16-25(17-3-5-19(6-4-17)38-20-7-9-21(10-8-20)40-28(30,31)32)26(39-27(35)37-12-11-36-2)22-14-23(29)18(15-34)13-24(22)33-16/h3-10,13-14,34H,11-12,15H2,1-2H3.
What are the key properties of [6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] 2-methoxyethyl carbonate?
[6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] 2-methoxyethyl carbonate has a molecular weight of 577.94 g/mol, XLogP of 7.21, 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] 2-methoxyethyl carbonate is sourced from PubChem (CID 126497871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).