methyl 3-(2-chloro-4-fluorophenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]propanoate

C28H25ClFNO2 — CID 10276441

IUPACmethyl 3-(2-chloro-4-fluorophenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]propanoate
SMILESCOC(=O)C(Cc1ccc(F)cc1Cl)c1cccc(-c2cc(C(C)C)cc3cccnc23)c1
InChIInChI=1S/C28H25ClFNO2/c1-17(2)22-13-21-8-5-11-31-27(21)24(15-22)18-6-4-7-19(12-18)25(28(32)33-3)14-20-9-10-23(30)16-26(20)29/h4-13,15-17,25H,14H2,1-3H3
InChIKeyURZPUZXAYUMQCD-UHFFFAOYSA-N
MW461.96 g/mol
LogP7.32
Rot. Bonds6

About methyl 3-(2-chloro-4-fluorophenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]propanoate

methyl 3-(2-chloro-4-fluorophenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]propanoate (PubChem CID 10276441) has the molecular formula C28H25ClFNO2 and a molecular weight of 461.96 g/mol. Its IUPAC name is methyl 3-(2-chloro-4-fluorophenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-(2-chloro-4-fluorophenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]propanoate
PubChem CID10276441
Molecular FormulaC28H25ClFNO2
Molecular Weight461.96 g/mol
Exact Mass461.16
IUPAC Namemethyl 3-(2-chloro-4-fluorophenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]propanoate
SMILESCOC(=O)C(Cc1ccc(F)cc1Cl)c1cccc(-c2cc(C(C)C)cc3cccnc23)c1
InChIInChI=1S/C28H25ClFNO2/c1-17(2)22-13-21-8-5-11-31-27(21)24(15-22)18-6-4-7-19(12-18)25(28(32)33-3)14-20-9-10-23(30)16-26(20)29/h4-13,15-17,25H,14H2,1-3H3
InChIKeyURZPUZXAYUMQCD-UHFFFAOYSA-N
XLogP7.32
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.96
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-chloro-4-fluorophenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]propanoate?
The IUPAC name of methyl 3-(2-chloro-4-fluorophenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]propanoate (CID 10276441) is methyl 3-(2-chloro-4-fluorophenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]propanoate.
What is the SMILES notation for methyl 3-(2-chloro-4-fluorophenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]propanoate?
The canonical SMILES for methyl 3-(2-chloro-4-fluorophenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]propanoate is COC(=O)C(Cc1ccc(F)cc1Cl)c1cccc(-c2cc(C(C)C)cc3cccnc23)c1.
What is the InChIKey of methyl 3-(2-chloro-4-fluorophenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]propanoate?
The InChIKey is URZPUZXAYUMQCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClFNO2/c1-17(2)22-13-21-8-5-11-31-27(21)24(15-22)18-6-4-7-19(12-18)25(28(32)33-3)14-20-9-10-23(30)16-26(20)29/h4-13,15-17,25H,14H2,1-3H3.
What are the key properties of methyl 3-(2-chloro-4-fluorophenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]propanoate?
methyl 3-(2-chloro-4-fluorophenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]propanoate has a molecular weight of 461.96 g/mol, XLogP of 7.32, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-chloro-4-fluorophenyl)-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]propanoate is sourced from PubChem (CID 10276441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).