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

C27H21ClF3NO6 — CID 86278921

IUPAC[6-chloro-7-methoxy-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(OC)c(Cl)cc12
InChIInChI=1S/C27H21ClF3NO6/c1-4-35-26(33)37-25-20-13-21(28)23(34-3)14-22(20)32-15(2)24(25)16-5-7-17(8-6-16)36-18-9-11-19(12-10-18)38-27(29,30)31/h5-14H,4H2,1-3H3
InChIKeyDPKPSNFGRNYJOA-UHFFFAOYSA-N
MW547.91 g/mol
LogP8.10
Rot. Bonds7

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

[6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] ethyl carbonate (PubChem CID 86278921) has the molecular formula C27H21ClF3NO6 and a molecular weight of 547.91 g/mol. Its IUPAC name is [6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] ethyl carbonate.

Molecular Properties

Compound Name[6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] ethyl carbonate
PubChem CID86278921
Molecular FormulaC27H21ClF3NO6
Molecular Weight547.91 g/mol
Exact Mass547.10
IUPAC Name[6-chloro-7-methoxy-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(OC)c(Cl)cc12
InChIInChI=1S/C27H21ClF3NO6/c1-4-35-26(33)37-25-20-13-21(28)23(34-3)14-22(20)32-15(2)24(25)16-5-7-17(8-6-16)36-18-9-11-19(12-10-18)38-27(29,30)31/h5-14H,4H2,1-3H3
InChIKeyDPKPSNFGRNYJOA-UHFFFAOYSA-N
XLogP8.10
TPSA76.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.91
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] ethyl carbonate?
The IUPAC name of [6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] ethyl carbonate (CID 86278921) is [6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] ethyl carbonate.
What is the SMILES notation for [6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] ethyl carbonate?
The canonical SMILES for [6-chloro-7-methoxy-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(OC)c(Cl)cc12.
What is the InChIKey of [6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] ethyl carbonate?
The InChIKey is DPKPSNFGRNYJOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClF3NO6/c1-4-35-26(33)37-25-20-13-21(28)23(34-3)14-22(20)32-15(2)24(25)16-5-7-17(8-6-16)36-18-9-11-19(12-10-18)38-27(29,30)31/h5-14H,4H2,1-3H3.
What are the key properties of [6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] ethyl carbonate?
[6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] ethyl carbonate has a molecular weight of 547.91 g/mol, XLogP of 8.10, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] ethyl carbonate is sourced from PubChem (CID 86278921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).