(3S)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-5-[2-(2-hydroxypropan-2-yl)phenyl]pentanoic acid

C31H30ClNO3 — CID 67017830

About (3S)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-5-[2-(2-hydroxypropan-2-yl)phenyl]pentanoic acid

(3S)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-5-[2-(2-hydroxypropan-2-yl)phenyl]pentanoic acid (PubChem CID 67017830) has the molecular formula C31H30ClNO3 and a molecular weight of 500.04 g/mol. Its IUPAC name is (3S)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-5-[2-(2-hydroxypropan-2-yl)phenyl]pentanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-5-[2-(2-hydroxypropan-2-yl)phenyl]pentanoic acid
• PubChem CID: 67017830
• Molecular Formula: C31H30ClNO3
• Molecular Weight: 500.04 g/mol
• Exact Mass: 499.19
• IUPAC Name: (3S)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-5-[2-(2-hydroxypropan-2-yl)phenyl]pentanoic acid
• SMILES: CC(C)(O)c1ccccc1CC[C@@H](CC(=O)O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
• InChI: InChI=1S/C31H30ClNO3/c1-31(2,36)28-9-4-3-7-22(28)11-12-25(19-30(34)35)24-8-5-6-21(18-24)10-16-27-17-14-23-13-15-26(32)20-29(23)33-27/h3-10,13-18,20,25,36H,11-12,19H2,1-2H3,(H,34,35)/b16-10+/t25-/m0/s1
• InChIKey: CWRRPXXPZBCDJY-CTSIERMWSA-N
• XLogP: 7.48
• TPSA: 70.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.04
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-5-[2-(2-hydroxypropan-2-yl)phenyl]pentanoic acid?

The IUPAC name of (3S)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-5-[2-(2-hydroxypropan-2-yl)phenyl]pentanoic acid (CID 67017830) is (3S)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-5-[2-(2-hydroxypropan-2-yl)phenyl]pentanoic acid.

What is the SMILES notation for (3S)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-5-[2-(2-hydroxypropan-2-yl)phenyl]pentanoic acid?

The canonical SMILES for (3S)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-5-[2-(2-hydroxypropan-2-yl)phenyl]pentanoic acid is CC(C)(O)c1ccccc1CC[C@@H](CC(=O)O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.

What is the InChIKey of (3S)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-5-[2-(2-hydroxypropan-2-yl)phenyl]pentanoic acid?

The InChIKey is CWRRPXXPZBCDJY-CTSIERMWSA-N. The full InChI is InChI=1S/C31H30ClNO3/c1-31(2,36)28-9-4-3-7-22(28)11-12-25(19-30(34)35)24-8-5-6-21(18-24)10-16-27-17-14-23-13-15-26(32)20-29(23)33-27/h3-10,13-18,20,25,36H,11-12,19H2,1-2H3,(H,34,35)/b16-10+/t25-/m0/s1.

What are the key properties of (3S)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-5-[2-(2-hydroxypropan-2-yl)phenyl]pentanoic acid?

(3S)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-5-[2-(2-hydroxypropan-2-yl)phenyl]pentanoic acid has a molecular weight of 500.04 g/mol, XLogP of 7.48, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-5-[2-(2-hydroxypropan-2-yl)phenyl]pentanoic acid is sourced from PubChem (CID 67017830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).