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

C29H21ClF3NO9 — CID 126497895

IUPAC[6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] (2-oxo-1,3-dioxolan-4-yl)methyl carbonate
SMILESCc1nc2cc(CO)c(Cl)cc2c(OC(=O)OCC2COC(=O)O2)c1-c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C29H21ClF3NO9/c1-15-25(16-2-4-18(5-3-16)40-19-6-8-20(9-7-19)43-29(31,32)33)26(22-11-23(30)17(12-35)10-24(22)34-15)42-28(37)39-14-21-13-38-27(36)41-21/h2-11,21,35H,12-14H2,1H3
InChIKeyAQXDTQAPMSBGAY-UHFFFAOYSA-N
MW619.93 g/mol
LogP7.10
Rot. Bonds8

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

[6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] (2-oxo-1,3-dioxolan-4-yl)methyl carbonate (PubChem CID 126497895) has the molecular formula C29H21ClF3NO9 and a molecular weight of 619.93 g/mol. Its IUPAC name is [6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] (2-oxo-1,3-dioxolan-4-yl)methyl carbonate.

Molecular Properties

Compound Name[6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] (2-oxo-1,3-dioxolan-4-yl)methyl carbonate
PubChem CID126497895
Molecular FormulaC29H21ClF3NO9
Molecular Weight619.93 g/mol
Exact Mass619.09
IUPAC Name[6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] (2-oxo-1,3-dioxolan-4-yl)methyl carbonate
SMILESCc1nc2cc(CO)c(Cl)cc2c(OC(=O)OCC2COC(=O)O2)c1-c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C29H21ClF3NO9/c1-15-25(16-2-4-18(5-3-16)40-19-6-8-20(9-7-19)43-29(31,32)33)26(22-11-23(30)17(12-35)10-24(22)34-15)42-28(37)39-14-21-13-38-27(36)41-21/h2-11,21,35H,12-14H2,1H3
InChIKeyAQXDTQAPMSBGAY-UHFFFAOYSA-N
XLogP7.10
TPSA122.64 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.93
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] (2-oxo-1,3-dioxolan-4-yl)methyl carbonate with MolForge

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

Launch Full Analysis

Related Compounds

[6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] benzoate
CID 126497873
[6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] 2-methylpropanoate
CID 126483182
[6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] 2,2-dimethylpropanoate
CID 126483299
[6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl]oxymethyl hexadecanoate
CID 138708196
[6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]quinolin-4-yl]oxymethyl ethyl carbonate
CID 170432340
5-chloro-2-(hydroxymethyl)-6-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-pyridin-4-one
CID 161013775
4,6-dichloro-7-methoxy-3-[4-[2-methoxy-5-(trifluoromethoxy)phenyl]phenyl]-2-methylquinoline
CID 170432212
(2-oxo-1,3-dioxolan-4-yl)methyl 4-chlorobenzoate
CID 132504313
[3-chloro-2,6-dimethyl-5-[4-[[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]phenyl]-4-pyridinyl] N-methyl-N-[2-(methylamino)ethyl]carbamate
CID 70875729
2-[2-chloro-4-[4-(trifluoromethoxy)phenyl]phenyl]acetic acid
CID 134626173
[5-chloro-2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]methanol
CID 134629503
[6-chloro-7-methoxy-2-methyl-3-[4-(trifluoromethyl)phenyl]quinolin-4-yl]oxymethyl 2-(methylamino)ethyl carbonate;hydrochloride
CID 166629475

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-oxo-1,3-dioxolan-4-yl)methyl carbonate?
The IUPAC name of [6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] (2-oxo-1,3-dioxolan-4-yl)methyl carbonate (CID 126497895) is [6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] (2-oxo-1,3-dioxolan-4-yl)methyl carbonate.
What is the SMILES notation for [6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] (2-oxo-1,3-dioxolan-4-yl)methyl carbonate?
The canonical SMILES for [6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] (2-oxo-1,3-dioxolan-4-yl)methyl carbonate is Cc1nc2cc(CO)c(Cl)cc2c(OC(=O)OCC2COC(=O)O2)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] (2-oxo-1,3-dioxolan-4-yl)methyl carbonate?
The InChIKey is AQXDTQAPMSBGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21ClF3NO9/c1-15-25(16-2-4-18(5-3-16)40-19-6-8-20(9-7-19)43-29(31,32)33)26(22-11-23(30)17(12-35)10-24(22)34-15)42-28(37)39-14-21-13-38-27(36)41-21/h2-11,21,35H,12-14H2,1H3.
What are the key properties of [6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] (2-oxo-1,3-dioxolan-4-yl)methyl carbonate?
[6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] (2-oxo-1,3-dioxolan-4-yl)methyl carbonate has a molecular weight of 619.93 g/mol, XLogP of 7.10, 8 rotatable bonds, 1 hydrogen bond donors, and 10 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-oxo-1,3-dioxolan-4-yl)methyl carbonate is sourced from PubChem (CID 126497895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).