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

C31H21ClF3NO5 — CID 126497873

IUPAC[6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] benzoate
SMILESCc1nc2cc(CO)c(Cl)cc2c(OC(=O)c2ccccc2)c1-c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C31H21ClF3NO5/c1-18-28(19-7-9-22(10-8-19)39-23-11-13-24(14-12-23)41-31(33,34)35)29(40-30(38)20-5-3-2-4-6-20)25-16-26(32)21(17-37)15-27(25)36-18/h2-16,37H,17H2,1H3
InChIKeyCAKCTBOWVSCYQS-UHFFFAOYSA-N
MW579.96 g/mol
LogP8.27
Rot. Bonds7

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

[6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] benzoate (PubChem CID 126497873) has the molecular formula C31H21ClF3NO5 and a molecular weight of 579.96 g/mol. Its IUPAC name is [6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] benzoate.

Molecular Properties

Compound Name[6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] benzoate
PubChem CID126497873
Molecular FormulaC31H21ClF3NO5
Molecular Weight579.96 g/mol
Exact Mass579.11
IUPAC Name[6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] benzoate
SMILESCc1nc2cc(CO)c(Cl)cc2c(OC(=O)c2ccccc2)c1-c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C31H21ClF3NO5/c1-18-28(19-7-9-22(10-8-19)39-23-11-13-24(14-12-23)41-31(33,34)35)29(40-30(38)20-5-3-2-4-6-20)25-16-26(32)21(17-37)15-27(25)36-18/h2-16,37H,17H2,1H3
InChIKeyCAKCTBOWVSCYQS-UHFFFAOYSA-N
XLogP8.27
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.96
LogP ≤ 58.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] benzoate with MolForge

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Related Compounds

[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
[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
ethyl 2-methyl-4-phenyl-6-(trifluoromethoxy)quinoline-3-carboxylate
CID 2135923
4,6-dichloro-7-methoxy-3-[4-[2-methoxy-5-(trifluoromethoxy)phenyl]phenyl]-2-methylquinoline
CID 170432212
2-[2-chloro-4-[4-(trifluoromethoxy)phenyl]phenyl]acetic acid
CID 134626173
[5-chloro-2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]methanol
CID 134629503
(4-phenylphenyl) 4-(trifluoromethoxy)benzoate
CID 7926515
3-[2-[4-(trifluoromethoxy)phenyl]quinolin-4-yl]propanoic acid
CID 170330476
2-[4-(3,4-dichlorophenyl)-2-methyl-6-(trifluoromethoxy)quinolin-3-yl]acetaldehyde
CID 87791790

Frequently Asked Questions

What is the IUPAC name of [6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] benzoate?
The IUPAC name of [6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] benzoate (CID 126497873) is [6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] benzoate.
What is the SMILES notation for [6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] benzoate?
The canonical SMILES for [6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] benzoate is Cc1nc2cc(CO)c(Cl)cc2c(OC(=O)c2ccccc2)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] benzoate?
The InChIKey is CAKCTBOWVSCYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21ClF3NO5/c1-18-28(19-7-9-22(10-8-19)39-23-11-13-24(14-12-23)41-31(33,34)35)29(40-30(38)20-5-3-2-4-6-20)25-16-26(32)21(17-37)15-27(25)36-18/h2-16,37H,17H2,1H3.
What are the key properties of [6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] benzoate?
[6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] benzoate has a molecular weight of 579.96 g/mol, XLogP of 8.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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] benzoate is sourced from PubChem (CID 126497873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).