[6-chloro-3-[2-fluoro-4-[4-(trifluoromethoxy)phenoxy]phenyl]-7-methoxy-2-methylquinolin-4-yl]oxymethyl 3-(methylamino)propyl carbonate;hydrochloride

C30H28Cl2F4N2O7 — CID 166628884

IUPAC[6-chloro-3-[2-fluoro-4-[4-(trifluoromethoxy)phenoxy]phenyl]-7-methoxy-2-methylquinolin-4-yl]oxymethyl 3-(methylamino)propyl carbonate;hydrochloride
SMILESCNCCCOC(=O)OCOc1c(-c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2F)c(C)nc2cc(OC)c(Cl)cc12.Cl
InChIInChI=1S/C30H27ClF4N2O7.ClH/c1-17-27(21-10-9-20(13-24(21)32)43-18-5-7-19(8-6-18)44-30(33,34)35)28(41-16-42-29(38)40-12-4-11-36-2)22-14-23(31)26(39-3)15-25(22)37-17;/h5-10,13-15,36H,4,11-12,16H2,1-3H3;1H
InChIKeyXUNCRUHTKHHRHS-UHFFFAOYSA-N
MW675.46 g/mol
LogP8.22
Rot. Bonds12

About [6-chloro-3-[2-fluoro-4-[4-(trifluoromethoxy)phenoxy]phenyl]-7-methoxy-2-methylquinolin-4-yl]oxymethyl 3-(methylamino)propyl carbonate;hydrochloride

[6-chloro-3-[2-fluoro-4-[4-(trifluoromethoxy)phenoxy]phenyl]-7-methoxy-2-methylquinolin-4-yl]oxymethyl 3-(methylamino)propyl carbonate;hydrochloride (PubChem CID 166628884) has the molecular formula C30H28Cl2F4N2O7 and a molecular weight of 675.46 g/mol. Its IUPAC name is [6-chloro-3-[2-fluoro-4-[4-(trifluoromethoxy)phenoxy]phenyl]-7-methoxy-2-methylquinolin-4-yl]oxymethyl 3-(methylamino)propyl carbonate;hydrochloride.

Molecular Properties

Compound Name[6-chloro-3-[2-fluoro-4-[4-(trifluoromethoxy)phenoxy]phenyl]-7-methoxy-2-methylquinolin-4-yl]oxymethyl 3-(methylamino)propyl carbonate;hydrochloride
PubChem CID166628884
Molecular FormulaC30H28Cl2F4N2O7
Molecular Weight675.46 g/mol
Exact Mass674.12
IUPAC Name[6-chloro-3-[2-fluoro-4-[4-(trifluoromethoxy)phenoxy]phenyl]-7-methoxy-2-methylquinolin-4-yl]oxymethyl 3-(methylamino)propyl carbonate;hydrochloride
SMILESCNCCCOC(=O)OCOc1c(-c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2F)c(C)nc2cc(OC)c(Cl)cc12.Cl
InChIInChI=1S/C30H27ClF4N2O7.ClH/c1-17-27(21-10-9-20(13-24(21)32)43-18-5-7-19(8-6-18)44-30(33,34)35)28(41-16-42-29(38)40-12-4-11-36-2)22-14-23(31)26(39-3)15-25(22)37-17;/h5-10,13-15,36H,4,11-12,16H2,1-3H3;1H
InChIKeyXUNCRUHTKHHRHS-UHFFFAOYSA-N
XLogP8.22
TPSA97.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.46
LogP ≤ 58.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-3-[2-fluoro-4-[4-(trifluoromethoxy)phenoxy]phenyl]-7-methoxy-2-methylquinolin-4-yl]oxymethyl 3-(methylamino)propyl carbonate;hydrochloride?
The IUPAC name of [6-chloro-3-[2-fluoro-4-[4-(trifluoromethoxy)phenoxy]phenyl]-7-methoxy-2-methylquinolin-4-yl]oxymethyl 3-(methylamino)propyl carbonate;hydrochloride (CID 166628884) is [6-chloro-3-[2-fluoro-4-[4-(trifluoromethoxy)phenoxy]phenyl]-7-methoxy-2-methylquinolin-4-yl]oxymethyl 3-(methylamino)propyl carbonate;hydrochloride.
What is the SMILES notation for [6-chloro-3-[2-fluoro-4-[4-(trifluoromethoxy)phenoxy]phenyl]-7-methoxy-2-methylquinolin-4-yl]oxymethyl 3-(methylamino)propyl carbonate;hydrochloride?
The canonical SMILES for [6-chloro-3-[2-fluoro-4-[4-(trifluoromethoxy)phenoxy]phenyl]-7-methoxy-2-methylquinolin-4-yl]oxymethyl 3-(methylamino)propyl carbonate;hydrochloride is CNCCCOC(=O)OCOc1c(-c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2F)c(C)nc2cc(OC)c(Cl)cc12.Cl.
What is the InChIKey of [6-chloro-3-[2-fluoro-4-[4-(trifluoromethoxy)phenoxy]phenyl]-7-methoxy-2-methylquinolin-4-yl]oxymethyl 3-(methylamino)propyl carbonate;hydrochloride?
The InChIKey is XUNCRUHTKHHRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClF4N2O7.ClH/c1-17-27(21-10-9-20(13-24(21)32)43-18-5-7-19(8-6-18)44-30(33,34)35)28(41-16-42-29(38)40-12-4-11-36-2)22-14-23(31)26(39-3)15-25(22)37-17;/h5-10,13-15,36H,4,11-12,16H2,1-3H3;1H.
What are the key properties of [6-chloro-3-[2-fluoro-4-[4-(trifluoromethoxy)phenoxy]phenyl]-7-methoxy-2-methylquinolin-4-yl]oxymethyl 3-(methylamino)propyl carbonate;hydrochloride?
[6-chloro-3-[2-fluoro-4-[4-(trifluoromethoxy)phenoxy]phenyl]-7-methoxy-2-methylquinolin-4-yl]oxymethyl 3-(methylamino)propyl carbonate;hydrochloride has a molecular weight of 675.46 g/mol, XLogP of 8.22, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-3-[2-fluoro-4-[4-(trifluoromethoxy)phenoxy]phenyl]-7-methoxy-2-methylquinolin-4-yl]oxymethyl 3-(methylamino)propyl carbonate;hydrochloride is sourced from PubChem (CID 166628884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).