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

C29H25ClF3NO7 — CID 126497852

IUPAC[6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl]oxymethyl propan-2-yl carbonate
SMILESCc1nc2cc(CO)c(Cl)cc2c(OCOC(=O)OC(C)C)c1-c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C29H25ClF3NO7/c1-16(2)39-28(36)38-15-37-27-23-13-24(30)19(14-35)12-25(23)34-17(3)26(27)18-4-6-20(7-5-18)40-21-8-10-22(11-9-21)41-29(31,32)33/h4-13,16,35H,14-15H2,1-3H3
InChIKeyQVJWDNTZIORBQK-UHFFFAOYSA-N
MW591.97 g/mol
LogP7.94
Rot. Bonds9

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

[6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl]oxymethyl propan-2-yl carbonate (PubChem CID 126497852) has the molecular formula C29H25ClF3NO7 and a molecular weight of 591.97 g/mol. Its IUPAC name is [6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl]oxymethyl propan-2-yl carbonate.

Molecular Properties

Compound Name[6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl]oxymethyl propan-2-yl carbonate
PubChem CID126497852
Molecular FormulaC29H25ClF3NO7
Molecular Weight591.97 g/mol
Exact Mass591.13
IUPAC Name[6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl]oxymethyl propan-2-yl carbonate
SMILESCc1nc2cc(CO)c(Cl)cc2c(OCOC(=O)OC(C)C)c1-c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C29H25ClF3NO7/c1-16(2)39-28(36)38-15-37-27-23-13-24(30)19(14-35)12-25(23)34-17(3)26(27)18-4-6-20(7-5-18)40-21-8-10-22(11-9-21)41-29(31,32)33/h4-13,16,35H,14-15H2,1-3H3
InChIKeyQVJWDNTZIORBQK-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 [6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl]oxymethyl propan-2-yl carbonate?
The IUPAC name of [6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl]oxymethyl propan-2-yl carbonate (CID 126497852) is [6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl]oxymethyl propan-2-yl carbonate.
What is the SMILES notation for [6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl]oxymethyl propan-2-yl carbonate?
The canonical SMILES for [6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl]oxymethyl propan-2-yl carbonate is Cc1nc2cc(CO)c(Cl)cc2c(OCOC(=O)OC(C)C)c1-c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of [6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl]oxymethyl propan-2-yl carbonate?
The InChIKey is QVJWDNTZIORBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClF3NO7/c1-16(2)39-28(36)38-15-37-27-23-13-24(30)19(14-35)12-25(23)34-17(3)26(27)18-4-6-20(7-5-18)40-21-8-10-22(11-9-21)41-29(31,32)33/h4-13,16,35H,14-15H2,1-3H3.
What are the key properties of [6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl]oxymethyl propan-2-yl carbonate?
[6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl]oxymethyl propan-2-yl 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 [6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl]oxymethyl propan-2-yl carbonate is sourced from PubChem (CID 126497852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).