2-[3-acetamido-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]-5-methoxybenzoic acid

C30H27ClN2O4 — CID 142768517

About 2-[3-acetamido-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]-5-methoxybenzoic acid

2-[3-acetamido-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]-5-methoxybenzoic acid (PubChem CID 142768517) has the molecular formula C30H27ClN2O4 and a molecular weight of 515.01 g/mol. Its IUPAC name is 2-[3-acetamido-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]-5-methoxybenzoic acid.

Molecular Properties

• Compound Name: 2-[3-acetamido-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]-5-methoxybenzoic acid
• PubChem CID: 142768517
• Molecular Formula: C30H27ClN2O4
• Molecular Weight: 515.01 g/mol
• Exact Mass: 514.17
• IUPAC Name: 2-[3-acetamido-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]-5-methoxybenzoic acid
• SMILES: COc1ccc(CCC(NC(C)=O)c2cccc(/C=C/c3ccc4ccc(Cl)cc4n3)c2)c(C(=O)O)c1
• InChI: InChI=1S/C30H27ClN2O4/c1-19(34)32-28(15-10-21-9-14-26(37-2)18-27(21)30(35)36)23-5-3-4-20(16-23)6-12-25-13-8-22-7-11-24(31)17-29(22)33-25/h3-9,11-14,16-18,28H,10,15H2,1-2H3,(H,32,34)(H,35,36)/b12-6+
• InChIKey: NOHNVHCPYFMMAH-WUXMJOGZSA-N
• XLogP: 6.58
• TPSA: 88.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.01
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[3-acetamido-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]-5-methoxybenzoic acid?

The IUPAC name of 2-[3-acetamido-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]-5-methoxybenzoic acid (CID 142768517) is 2-[3-acetamido-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]-5-methoxybenzoic acid.

What is the SMILES notation for 2-[3-acetamido-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]-5-methoxybenzoic acid?

The canonical SMILES for 2-[3-acetamido-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]-5-methoxybenzoic acid is COc1ccc(CCC(NC(C)=O)c2cccc(/C=C/c3ccc4ccc(Cl)cc4n3)c2)c(C(=O)O)c1.

What is the InChIKey of 2-[3-acetamido-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]-5-methoxybenzoic acid?

The InChIKey is NOHNVHCPYFMMAH-WUXMJOGZSA-N. The full InChI is InChI=1S/C30H27ClN2O4/c1-19(34)32-28(15-10-21-9-14-26(37-2)18-27(21)30(35)36)23-5-3-4-20(16-23)6-12-25-13-8-22-7-11-24(31)17-29(22)33-25/h3-9,11-14,16-18,28H,10,15H2,1-2H3,(H,32,34)(H,35,36)/b12-6+.

What are the key properties of 2-[3-acetamido-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]-5-methoxybenzoic acid?

2-[3-acetamido-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]-5-methoxybenzoic acid has a molecular weight of 515.01 g/mol, XLogP of 6.58, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-acetamido-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]-5-methoxybenzoic acid is sourced from PubChem (CID 142768517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).