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

C29H25ClF3NO7 — CID 126497861

IUPAC1-[6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl]oxyethyl ethyl carbonate
SMILESCCOC(=O)OC(C)Oc1c(-c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)c(C)nc2cc(CO)c(Cl)cc12
InChIInChI=1S/C29H25ClF3NO7/c1-4-37-28(36)39-17(3)38-27-23-14-24(30)19(15-35)13-25(23)34-16(2)26(27)18-5-7-20(8-6-18)40-21-9-11-22(12-10-21)41-29(31,32)33/h5-14,17,35H,4,15H2,1-3H3
InChIKeyVAXGOBLYNXQFJA-UHFFFAOYSA-N
MW591.97 g/mol
LogP7.94
Rot. Bonds9

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

1-[6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl]oxyethyl ethyl carbonate (PubChem CID 126497861) has the molecular formula C29H25ClF3NO7 and a molecular weight of 591.97 g/mol. Its IUPAC name is 1-[6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl]oxyethyl ethyl carbonate.

Molecular Properties

Compound Name1-[6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl]oxyethyl ethyl carbonate
PubChem CID126497861
Molecular FormulaC29H25ClF3NO7
Molecular Weight591.97 g/mol
Exact Mass591.13
IUPAC Name1-[6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl]oxyethyl ethyl carbonate
SMILESCCOC(=O)OC(C)Oc1c(-c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)c(C)nc2cc(CO)c(Cl)cc12
InChIInChI=1S/C29H25ClF3NO7/c1-4-37-28(36)39-17(3)38-27-23-14-24(30)19(15-35)13-25(23)34-16(2)26(27)18-5-7-20(8-6-18)40-21-9-11-22(12-10-21)41-29(31,32)33/h5-14,17,35H,4,15H2,1-3H3
InChIKeyVAXGOBLYNXQFJA-UHFFFAOYSA-N
XLogP7.94
TPSA96.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.97
LogP ≤ 57.94
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 1-[6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl]oxyethyl ethyl carbonate?
The IUPAC name of 1-[6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl]oxyethyl ethyl carbonate (CID 126497861) is 1-[6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl]oxyethyl ethyl carbonate.
What is the SMILES notation for 1-[6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl]oxyethyl ethyl carbonate?
The canonical SMILES for 1-[6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl]oxyethyl ethyl carbonate is CCOC(=O)OC(C)Oc1c(-c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)c(C)nc2cc(CO)c(Cl)cc12.
What is the InChIKey of 1-[6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl]oxyethyl ethyl carbonate?
The InChIKey is VAXGOBLYNXQFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClF3NO7/c1-4-37-28(36)39-17(3)38-27-23-14-24(30)19(15-35)13-25(23)34-16(2)26(27)18-5-7-20(8-6-18)40-21-9-11-22(12-10-21)41-29(31,32)33/h5-14,17,35H,4,15H2,1-3H3.
What are the key properties of 1-[6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl]oxyethyl ethyl carbonate?
1-[6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl]oxyethyl ethyl carbonate has a molecular weight of 591.97 g/mol, XLogP of 7.94, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl]oxyethyl ethyl carbonate is sourced from PubChem (CID 126497861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).