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

C28H21ClF3NO6 — CID 126497857

IUPAC[6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] prop-2-enyl carbonate
SMILESC=CCOC(=O)Oc1c(-c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)c(C)nc2cc(CO)c(Cl)cc12
InChIInChI=1S/C28H21ClF3NO6/c1-3-12-36-27(35)38-26-22-14-23(29)18(15-34)13-24(22)33-16(2)25(26)17-4-6-19(7-5-17)37-20-8-10-21(11-9-20)39-28(30,31)32/h3-11,13-14,34H,1,12,15H2,2H3
InChIKeyFHEGLKNBHQENLO-UHFFFAOYSA-N
MW559.92 g/mol
LogP7.75
Rot. Bonds8

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

[6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] prop-2-enyl carbonate (PubChem CID 126497857) has the molecular formula C28H21ClF3NO6 and a molecular weight of 559.92 g/mol. Its IUPAC name is [6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] prop-2-enyl carbonate.

Molecular Properties

Compound Name[6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] prop-2-enyl carbonate
PubChem CID126497857
Molecular FormulaC28H21ClF3NO6
Molecular Weight559.92 g/mol
Exact Mass559.10
IUPAC Name[6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] prop-2-enyl carbonate
SMILESC=CCOC(=O)Oc1c(-c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)c(C)nc2cc(CO)c(Cl)cc12
InChIInChI=1S/C28H21ClF3NO6/c1-3-12-36-27(35)38-26-22-14-23(29)18(15-34)13-24(22)33-16(2)25(26)17-4-6-19(7-5-17)37-20-8-10-21(11-9-20)39-28(30,31)32/h3-11,13-14,34H,1,12,15H2,2H3
InChIKeyFHEGLKNBHQENLO-UHFFFAOYSA-N
XLogP7.75
TPSA87.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.92
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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] prop-2-enyl carbonate?
The IUPAC name of [6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] prop-2-enyl carbonate (CID 126497857) is [6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] prop-2-enyl carbonate.
What is the SMILES notation for [6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] prop-2-enyl carbonate?
The canonical SMILES for [6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] prop-2-enyl carbonate is C=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] prop-2-enyl carbonate?
The InChIKey is FHEGLKNBHQENLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClF3NO6/c1-3-12-36-27(35)38-26-22-14-23(29)18(15-34)13-24(22)33-16(2)25(26)17-4-6-19(7-5-17)37-20-8-10-21(11-9-20)39-28(30,31)32/h3-11,13-14,34H,1,12,15H2,2H3.
What are the key properties of [6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] prop-2-enyl carbonate?
[6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] prop-2-enyl carbonate has a molecular weight of 559.92 g/mol, XLogP of 7.75, 8 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] prop-2-enyl carbonate is sourced from PubChem (CID 126497857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).