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

C28H27NO2 — CID 10294967

IUPACmethyl 3-phenyl-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]propanoate
SMILESCOC(=O)C(Cc1ccccc1)c1cccc(-c2cc(C(C)C)cc3cccnc23)c1
InChIInChI=1S/C28H27NO2/c1-19(2)24-17-23-13-8-14-29-27(23)25(18-24)21-11-7-12-22(16-21)26(28(30)31-3)15-20-9-5-4-6-10-20/h4-14,16-19,26H,15H2,1-3H3
InChIKeyAGLQXUXYRFYRKV-UHFFFAOYSA-N
MW409.53 g/mol
LogP6.52
Rot. Bonds6

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

methyl 3-phenyl-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]propanoate (PubChem CID 10294967) has the molecular formula C28H27NO2 and a molecular weight of 409.53 g/mol. Its IUPAC name is methyl 3-phenyl-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-phenyl-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]propanoate
PubChem CID10294967
Molecular FormulaC28H27NO2
Molecular Weight409.53 g/mol
Exact Mass409.20
IUPAC Namemethyl 3-phenyl-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]propanoate
SMILESCOC(=O)C(Cc1ccccc1)c1cccc(-c2cc(C(C)C)cc3cccnc23)c1
InChIInChI=1S/C28H27NO2/c1-19(2)24-17-23-13-8-14-29-27(23)25(18-24)21-11-7-12-22(16-21)26(28(30)31-3)15-20-9-5-4-6-10-20/h4-14,16-19,26H,15H2,1-3H3
InChIKeyAGLQXUXYRFYRKV-UHFFFAOYSA-N
XLogP6.52
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.53
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 3-phenyl-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-phenyl-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]propanoate?
The IUPAC name of methyl 3-phenyl-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]propanoate (CID 10294967) is methyl 3-phenyl-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]propanoate.
What is the SMILES notation for methyl 3-phenyl-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]propanoate?
The canonical SMILES for methyl 3-phenyl-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]propanoate is COC(=O)C(Cc1ccccc1)c1cccc(-c2cc(C(C)C)cc3cccnc23)c1.
What is the InChIKey of methyl 3-phenyl-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]propanoate?
The InChIKey is AGLQXUXYRFYRKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO2/c1-19(2)24-17-23-13-8-14-29-27(23)25(18-24)21-11-7-12-22(16-21)26(28(30)31-3)15-20-9-5-4-6-10-20/h4-14,16-19,26H,15H2,1-3H3.
What are the key properties of methyl 3-phenyl-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]propanoate?
methyl 3-phenyl-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]propanoate has a molecular weight of 409.53 g/mol, XLogP of 6.52, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-phenyl-2-[3-(6-propan-2-ylquinolin-8-yl)phenyl]propanoate is sourced from PubChem (CID 10294967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).