[6-chloro-7-methoxy-2-methyl-3-[4-(trifluoromethyl)phenyl]quinolin-4-yl]oxymethyl 2-(methylamino)ethyl carbonate;hydrochloride

C23H23Cl2F3N2O5 — CID 166629475

IUPAC[6-chloro-7-methoxy-2-methyl-3-[4-(trifluoromethyl)phenyl]quinolin-4-yl]oxymethyl 2-(methylamino)ethyl carbonate;hydrochloride
SMILESCNCCOC(=O)OCOc1c(-c2ccc(C(F)(F)F)cc2)c(C)nc2cc(OC)c(Cl)cc12.Cl
InChIInChI=1S/C23H22ClF3N2O5.ClH/c1-13-20(14-4-6-15(7-5-14)23(25,26)27)21(33-12-34-22(30)32-9-8-28-2)16-10-17(24)19(31-3)11-18(16)29-13;/h4-7,10-11,28H,8-9,12H2,1-3H3;1H
InChIKeyIVBGAWYQQCHHAO-UHFFFAOYSA-N
MW535.35 g/mol
LogP6.02
Rot. Bonds8

About [6-chloro-7-methoxy-2-methyl-3-[4-(trifluoromethyl)phenyl]quinolin-4-yl]oxymethyl 2-(methylamino)ethyl carbonate;hydrochloride

[6-chloro-7-methoxy-2-methyl-3-[4-(trifluoromethyl)phenyl]quinolin-4-yl]oxymethyl 2-(methylamino)ethyl carbonate;hydrochloride (PubChem CID 166629475) has the molecular formula C23H23Cl2F3N2O5 and a molecular weight of 535.35 g/mol. Its IUPAC name is [6-chloro-7-methoxy-2-methyl-3-[4-(trifluoromethyl)phenyl]quinolin-4-yl]oxymethyl 2-(methylamino)ethyl carbonate;hydrochloride.

Molecular Properties

Compound Name[6-chloro-7-methoxy-2-methyl-3-[4-(trifluoromethyl)phenyl]quinolin-4-yl]oxymethyl 2-(methylamino)ethyl carbonate;hydrochloride
PubChem CID166629475
Molecular FormulaC23H23Cl2F3N2O5
Molecular Weight535.35 g/mol
Exact Mass534.09
IUPAC Name[6-chloro-7-methoxy-2-methyl-3-[4-(trifluoromethyl)phenyl]quinolin-4-yl]oxymethyl 2-(methylamino)ethyl carbonate;hydrochloride
SMILESCNCCOC(=O)OCOc1c(-c2ccc(C(F)(F)F)cc2)c(C)nc2cc(OC)c(Cl)cc12.Cl
InChIInChI=1S/C23H22ClF3N2O5.ClH/c1-13-20(14-4-6-15(7-5-14)23(25,26)27)21(33-12-34-22(30)32-9-8-28-2)16-10-17(24)19(31-3)11-18(16)29-13;/h4-7,10-11,28H,8-9,12H2,1-3H3;1H
InChIKeyIVBGAWYQQCHHAO-UHFFFAOYSA-N
XLogP6.02
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.35
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-methoxy-2-methyl-3-[4-(trifluoromethyl)phenyl]quinolin-4-yl]oxymethyl 2-(methylamino)ethyl carbonate;hydrochloride?
The IUPAC name of [6-chloro-7-methoxy-2-methyl-3-[4-(trifluoromethyl)phenyl]quinolin-4-yl]oxymethyl 2-(methylamino)ethyl carbonate;hydrochloride (CID 166629475) is [6-chloro-7-methoxy-2-methyl-3-[4-(trifluoromethyl)phenyl]quinolin-4-yl]oxymethyl 2-(methylamino)ethyl carbonate;hydrochloride.
What is the SMILES notation for [6-chloro-7-methoxy-2-methyl-3-[4-(trifluoromethyl)phenyl]quinolin-4-yl]oxymethyl 2-(methylamino)ethyl carbonate;hydrochloride?
The canonical SMILES for [6-chloro-7-methoxy-2-methyl-3-[4-(trifluoromethyl)phenyl]quinolin-4-yl]oxymethyl 2-(methylamino)ethyl carbonate;hydrochloride is CNCCOC(=O)OCOc1c(-c2ccc(C(F)(F)F)cc2)c(C)nc2cc(OC)c(Cl)cc12.Cl.
What is the InChIKey of [6-chloro-7-methoxy-2-methyl-3-[4-(trifluoromethyl)phenyl]quinolin-4-yl]oxymethyl 2-(methylamino)ethyl carbonate;hydrochloride?
The InChIKey is IVBGAWYQQCHHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF3N2O5.ClH/c1-13-20(14-4-6-15(7-5-14)23(25,26)27)21(33-12-34-22(30)32-9-8-28-2)16-10-17(24)19(31-3)11-18(16)29-13;/h4-7,10-11,28H,8-9,12H2,1-3H3;1H.
What are the key properties of [6-chloro-7-methoxy-2-methyl-3-[4-(trifluoromethyl)phenyl]quinolin-4-yl]oxymethyl 2-(methylamino)ethyl carbonate;hydrochloride?
[6-chloro-7-methoxy-2-methyl-3-[4-(trifluoromethyl)phenyl]quinolin-4-yl]oxymethyl 2-(methylamino)ethyl carbonate;hydrochloride has a molecular weight of 535.35 g/mol, XLogP of 6.02, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-7-methoxy-2-methyl-3-[4-(trifluoromethyl)phenyl]quinolin-4-yl]oxymethyl 2-(methylamino)ethyl carbonate;hydrochloride is sourced from PubChem (CID 166629475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).