[7-chloro-3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-yl] morpholine-4-carboxylate

C29H24ClF3N2O4 — CID 67609474

IUPAC[7-chloro-3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-yl] morpholine-4-carboxylate
SMILESCc1c(-c2ccc(Cc3ccc(OC(F)(F)F)cc3)cc2)nc2cc(Cl)ccc2c1OC(=O)N1CCOCC1
InChIInChI=1S/C29H24ClF3N2O4/c1-18-26(21-6-2-19(3-7-21)16-20-4-9-23(10-5-20)39-29(31,32)33)34-25-17-22(30)8-11-24(25)27(18)38-28(36)35-12-14-37-15-13-35/h2-11,17H,12-16H2,1H3
InChIKeyKXNPWKRBDFTAOO-UHFFFAOYSA-N
MW556.97 g/mol
LogP7.18
Rot. Bonds5

About [7-chloro-3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-yl] morpholine-4-carboxylate

[7-chloro-3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-yl] morpholine-4-carboxylate (PubChem CID 67609474) has the molecular formula C29H24ClF3N2O4 and a molecular weight of 556.97 g/mol. Its IUPAC name is [7-chloro-3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-yl] morpholine-4-carboxylate.

Molecular Properties

Compound Name[7-chloro-3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-yl] morpholine-4-carboxylate
PubChem CID67609474
Molecular FormulaC29H24ClF3N2O4
Molecular Weight556.97 g/mol
Exact Mass556.14
IUPAC Name[7-chloro-3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-yl] morpholine-4-carboxylate
SMILESCc1c(-c2ccc(Cc3ccc(OC(F)(F)F)cc3)cc2)nc2cc(Cl)ccc2c1OC(=O)N1CCOCC1
InChIInChI=1S/C29H24ClF3N2O4/c1-18-26(21-6-2-19(3-7-21)16-20-4-9-23(10-5-20)39-29(31,32)33)34-25-17-22(30)8-11-24(25)27(18)38-28(36)35-12-14-37-15-13-35/h2-11,17H,12-16H2,1H3
InChIKeyKXNPWKRBDFTAOO-UHFFFAOYSA-N
XLogP7.18
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.97
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [7-chloro-3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-yl] morpholine-4-carboxylate?
The IUPAC name of [7-chloro-3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-yl] morpholine-4-carboxylate (CID 67609474) is [7-chloro-3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-yl] morpholine-4-carboxylate.
What is the SMILES notation for [7-chloro-3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-yl] morpholine-4-carboxylate?
The canonical SMILES for [7-chloro-3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-yl] morpholine-4-carboxylate is Cc1c(-c2ccc(Cc3ccc(OC(F)(F)F)cc3)cc2)nc2cc(Cl)ccc2c1OC(=O)N1CCOCC1.
What is the InChIKey of [7-chloro-3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-yl] morpholine-4-carboxylate?
The InChIKey is KXNPWKRBDFTAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClF3N2O4/c1-18-26(21-6-2-19(3-7-21)16-20-4-9-23(10-5-20)39-29(31,32)33)34-25-17-22(30)8-11-24(25)27(18)38-28(36)35-12-14-37-15-13-35/h2-11,17H,12-16H2,1H3.
What are the key properties of [7-chloro-3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-yl] morpholine-4-carboxylate?
[7-chloro-3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-yl] morpholine-4-carboxylate has a molecular weight of 556.97 g/mol, XLogP of 7.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-chloro-3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]quinolin-4-yl] morpholine-4-carboxylate is sourced from PubChem (CID 67609474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).