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

C27H21ClF3NO6 — CID 126497870

IUPAC[6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] ethyl carbonate
SMILESCCOC(=O)Oc1c(-c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)c(C)nc2cc(CO)c(Cl)cc12
InChIInChI=1S/C27H21ClF3NO6/c1-3-35-26(34)37-25-21-13-22(28)17(14-33)12-23(21)32-15(2)24(25)16-4-6-18(7-5-16)36-19-8-10-20(11-9-19)38-27(29,30)31/h4-13,33H,3,14H2,1-2H3
InChIKeyOMOYLCKBKHHDHW-UHFFFAOYSA-N
MW547.91 g/mol
LogP7.58
Rot. Bonds7

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

[6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] ethyl carbonate (PubChem CID 126497870) has the molecular formula C27H21ClF3NO6 and a molecular weight of 547.91 g/mol. Its IUPAC name is [6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] ethyl carbonate.

Molecular Properties

Compound Name[6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] ethyl carbonate
PubChem CID126497870
Molecular FormulaC27H21ClF3NO6
Molecular Weight547.91 g/mol
Exact Mass547.10
IUPAC Name[6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] ethyl carbonate
SMILESCCOC(=O)Oc1c(-c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)c(C)nc2cc(CO)c(Cl)cc12
InChIInChI=1S/C27H21ClF3NO6/c1-3-35-26(34)37-25-21-13-22(28)17(14-33)12-23(21)32-15(2)24(25)16-4-6-18(7-5-16)36-19-8-10-20(11-9-19)38-27(29,30)31/h4-13,33H,3,14H2,1-2H3
InChIKeyOMOYLCKBKHHDHW-UHFFFAOYSA-N
XLogP7.58
TPSA87.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.91
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

CID 70694152
CID 70694152
CID 70687917
CID 70687917
CID 73349482
CID 73349482
CID 126497853
CID 126497853
CID 126497857
CID 126497857
CID 126497864
CID 126497864
CID 126497871
CID 126497871
CID 126497872
CID 126497872
CID 126497873
CID 126497873
CID 126497888
CID 126497888
CID 126497894
CID 126497894
CID 126497895
CID 126497895

Frequently Asked Questions

What is the IUPAC name of [6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] ethyl carbonate?
The IUPAC name of [6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] ethyl carbonate (CID 126497870) is [6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] ethyl carbonate.
What is the SMILES notation for [6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] ethyl carbonate?
The canonical SMILES for [6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] ethyl carbonate is CCOC(=O)Oc1c(-c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)c(C)nc2cc(CO)c(Cl)cc12.
What is the InChIKey of [6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] ethyl carbonate?
The InChIKey is OMOYLCKBKHHDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClF3NO6/c1-3-35-26(34)37-25-21-13-22(28)17(14-33)12-23(21)32-15(2)24(25)16-4-6-18(7-5-16)36-19-8-10-20(11-9-19)38-27(29,30)31/h4-13,33H,3,14H2,1-2H3.
What are the key properties of [6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] ethyl carbonate?
[6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] ethyl carbonate has a molecular weight of 547.91 g/mol, XLogP of 7.58, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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] ethyl carbonate is sourced from PubChem (CID 126497870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).