methyl 3-[2-chloro-11-[(2-chloro-11-propylindeno[1,2-b]quinolin-11-yl)methyl]indeno[1,2-b]quinolin-11-yl]propanoate

C40H32Cl2N2O2 — CID 164705475

About methyl 3-[2-chloro-11-[(2-chloro-11-propylindeno[1,2-b]quinolin-11-yl)methyl]indeno[1,2-b]quinolin-11-yl]propanoate

methyl 3-[2-chloro-11-[(2-chloro-11-propylindeno[1,2-b]quinolin-11-yl)methyl]indeno[1,2-b]quinolin-11-yl]propanoate (PubChem CID 164705475) has the molecular formula C40H32Cl2N2O2 and a molecular weight of 643.61 g/mol. Its IUPAC name is methyl 3-[2-chloro-11-[(2-chloro-11-propylindeno[1,2-b]quinolin-11-yl)methyl]indeno[1,2-b]quinolin-11-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[2-chloro-11-[(2-chloro-11-propylindeno[1,2-b]quinolin-11-yl)methyl]indeno[1,2-b]quinolin-11-yl]propanoate
• PubChem CID: 164705475
• Molecular Formula: C40H32Cl2N2O2
• Molecular Weight: 643.61 g/mol
• Exact Mass: 642.18
• IUPAC Name: methyl 3-[2-chloro-11-[(2-chloro-11-propylindeno[1,2-b]quinolin-11-yl)methyl]indeno[1,2-b]quinolin-11-yl]propanoate
• SMILES: CCCC1(CC2(CCC(=O)OC)c3cc(Cl)ccc3-c3nc4ccccc4cc32)c2cc(Cl)ccc2-c2nc3ccccc3cc21
• InChI: InChI=1S/C40H32Cl2N2O2/c1-3-17-39(30-21-26(41)12-14-28(30)37-32(39)19-24-8-4-6-10-34(24)43-37)23-40(18-16-36(45)46-2)31-22-27(42)13-15-29(31)38-33(40)20-25-9-5-7-11-35(25)44-38/h4-15,19-22H,3,16-18,23H2,1-2H3
• InChIKey: CVPDDGFLHSVXEQ-UHFFFAOYSA-N
• XLogP: 10.47
• TPSA: 52.08 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.61
LogP ≤ 5	10.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-chloro-11-[(2-chloro-11-propylindeno[1,2-b]quinolin-11-yl)methyl]indeno[1,2-b]quinolin-11-yl]propanoate?

The IUPAC name of methyl 3-[2-chloro-11-[(2-chloro-11-propylindeno[1,2-b]quinolin-11-yl)methyl]indeno[1,2-b]quinolin-11-yl]propanoate (CID 164705475) is methyl 3-[2-chloro-11-[(2-chloro-11-propylindeno[1,2-b]quinolin-11-yl)methyl]indeno[1,2-b]quinolin-11-yl]propanoate.

What is the SMILES notation for methyl 3-[2-chloro-11-[(2-chloro-11-propylindeno[1,2-b]quinolin-11-yl)methyl]indeno[1,2-b]quinolin-11-yl]propanoate?

The canonical SMILES for methyl 3-[2-chloro-11-[(2-chloro-11-propylindeno[1,2-b]quinolin-11-yl)methyl]indeno[1,2-b]quinolin-11-yl]propanoate is CCCC1(CC2(CCC(=O)OC)c3cc(Cl)ccc3-c3nc4ccccc4cc32)c2cc(Cl)ccc2-c2nc3ccccc3cc21.

What is the InChIKey of methyl 3-[2-chloro-11-[(2-chloro-11-propylindeno[1,2-b]quinolin-11-yl)methyl]indeno[1,2-b]quinolin-11-yl]propanoate?

The InChIKey is CVPDDGFLHSVXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32Cl2N2O2/c1-3-17-39(30-21-26(41)12-14-28(30)37-32(39)19-24-8-4-6-10-34(24)43-37)23-40(18-16-36(45)46-2)31-22-27(42)13-15-29(31)38-33(40)20-25-9-5-7-11-35(25)44-38/h4-15,19-22H,3,16-18,23H2,1-2H3.

What are the key properties of methyl 3-[2-chloro-11-[(2-chloro-11-propylindeno[1,2-b]quinolin-11-yl)methyl]indeno[1,2-b]quinolin-11-yl]propanoate?

methyl 3-[2-chloro-11-[(2-chloro-11-propylindeno[1,2-b]quinolin-11-yl)methyl]indeno[1,2-b]quinolin-11-yl]propanoate has a molecular weight of 643.61 g/mol, XLogP of 10.47, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-chloro-11-[(2-chloro-11-propylindeno[1,2-b]quinolin-11-yl)methyl]indeno[1,2-b]quinolin-11-yl]propanoate is sourced from PubChem (CID 164705475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).