2-[2-[3-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-[3-(dimethylamino)-3-oxopropyl]sulfanylpropyl]phenyl]acetic acid

C32H33ClN2O4S — CID 19767743

About 2-[2-[3-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-[3-(dimethylamino)-3-oxopropyl]sulfanylpropyl]phenyl]acetic acid

2-[2-[3-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-[3-(dimethylamino)-3-oxopropyl]sulfanylpropyl]phenyl]acetic acid (PubChem CID 19767743) has the molecular formula C32H33ClN2O4S and a molecular weight of 577.15 g/mol. Its IUPAC name is 2-[2-[3-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-[3-(dimethylamino)-3-oxopropyl]sulfanylpropyl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[3-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-[3-(dimethylamino)-3-oxopropyl]sulfanylpropyl]phenyl]acetic acid
• PubChem CID: 19767743
• Molecular Formula: C32H33ClN2O4S
• Molecular Weight: 577.15 g/mol
• Exact Mass: 576.18
• IUPAC Name: 2-[2-[3-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-[3-(dimethylamino)-3-oxopropyl]sulfanylpropyl]phenyl]acetic acid
• SMILES: CN(C)C(=O)CCSC(CCc1ccccc1CC(=O)O)c1cccc(OCc2ccc3ccc(Cl)cc3n2)c1
• InChI: InChI=1S/C32H33ClN2O4S/c1-35(2)31(36)16-17-40-30(15-12-22-6-3-4-7-24(22)19-32(37)38)25-8-5-9-28(18-25)39-21-27-14-11-23-10-13-26(33)20-29(23)34-27/h3-11,13-14,18,20,30H,12,15-17,19,21H2,1-2H3,(H,37,38)
• InChIKey: XFVXBVPNNJBQMA-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.15
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-[3-(dimethylamino)-3-oxopropyl]sulfanylpropyl]phenyl]acetic acid?

The IUPAC name of 2-[2-[3-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-[3-(dimethylamino)-3-oxopropyl]sulfanylpropyl]phenyl]acetic acid (CID 19767743) is 2-[2-[3-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-[3-(dimethylamino)-3-oxopropyl]sulfanylpropyl]phenyl]acetic acid.

What is the SMILES notation for 2-[2-[3-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-[3-(dimethylamino)-3-oxopropyl]sulfanylpropyl]phenyl]acetic acid?

The canonical SMILES for 2-[2-[3-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-[3-(dimethylamino)-3-oxopropyl]sulfanylpropyl]phenyl]acetic acid is CN(C)C(=O)CCSC(CCc1ccccc1CC(=O)O)c1cccc(OCc2ccc3ccc(Cl)cc3n2)c1.

What is the InChIKey of 2-[2-[3-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-[3-(dimethylamino)-3-oxopropyl]sulfanylpropyl]phenyl]acetic acid?

The InChIKey is XFVXBVPNNJBQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClN2O4S/c1-35(2)31(36)16-17-40-30(15-12-22-6-3-4-7-24(22)19-32(37)38)25-8-5-9-28(18-25)39-21-27-14-11-23-10-13-26(33)20-29(23)34-27/h3-11,13-14,18,20,30H,12,15-17,19,21H2,1-2H3,(H,37,38).

What are the key properties of 2-[2-[3-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-[3-(dimethylamino)-3-oxopropyl]sulfanylpropyl]phenyl]acetic acid?

2-[2-[3-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-[3-(dimethylamino)-3-oxopropyl]sulfanylpropyl]phenyl]acetic acid has a molecular weight of 577.15 g/mol, XLogP of 6.98, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-[3-(dimethylamino)-3-oxopropyl]sulfanylpropyl]phenyl]acetic acid is sourced from PubChem (CID 19767743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).