methyl 5-chloro-2-[(3R)-3-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-hydroxypropyl]benzoate

C27H23Cl2NO4 — CID 10743848

About methyl 5-chloro-2-[(3R)-3-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-hydroxypropyl]benzoate

methyl 5-chloro-2-[(3R)-3-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-hydroxypropyl]benzoate (PubChem CID 10743848) has the molecular formula C27H23Cl2NO4 and a molecular weight of 496.39 g/mol. Its IUPAC name is methyl 5-chloro-2-[(3R)-3-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-hydroxypropyl]benzoate.

Molecular Properties

• Compound Name: methyl 5-chloro-2-[(3R)-3-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-hydroxypropyl]benzoate
• PubChem CID: 10743848
• Molecular Formula: C27H23Cl2NO4
• Molecular Weight: 496.39 g/mol
• Exact Mass: 495.10
• IUPAC Name: methyl 5-chloro-2-[(3R)-3-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-hydroxypropyl]benzoate
• SMILES: COC(=O)c1cc(Cl)ccc1CC[C@@H](O)c1cccc(OCc2ccc3ccc(Cl)cc3n2)c1
• InChI: InChI=1S/C27H23Cl2NO4/c1-33-27(32)24-14-20(28)9-5-17(24)8-12-26(31)19-3-2-4-23(13-19)34-16-22-11-7-18-6-10-21(29)15-25(18)30-22/h2-7,9-11,13-15,26,31H,8,12,16H2,1H3/t26-/m1/s1
• InChIKey: BCOMQKSKGPARIB-AREMUKBSSA-N
• XLogP: 6.57
• TPSA: 68.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.39
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-[(3R)-3-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-hydroxypropyl]benzoate?

The IUPAC name of methyl 5-chloro-2-[(3R)-3-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-hydroxypropyl]benzoate (CID 10743848) is methyl 5-chloro-2-[(3R)-3-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-hydroxypropyl]benzoate.

What is the SMILES notation for methyl 5-chloro-2-[(3R)-3-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-hydroxypropyl]benzoate?

The canonical SMILES for methyl 5-chloro-2-[(3R)-3-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-hydroxypropyl]benzoate is COC(=O)c1cc(Cl)ccc1CC[C@@H](O)c1cccc(OCc2ccc3ccc(Cl)cc3n2)c1.

What is the InChIKey of methyl 5-chloro-2-[(3R)-3-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-hydroxypropyl]benzoate?

The InChIKey is BCOMQKSKGPARIB-AREMUKBSSA-N. The full InChI is InChI=1S/C27H23Cl2NO4/c1-33-27(32)24-14-20(28)9-5-17(24)8-12-26(31)19-3-2-4-23(13-19)34-16-22-11-7-18-6-10-21(29)15-25(18)30-22/h2-7,9-11,13-15,26,31H,8,12,16H2,1H3/t26-/m1/s1.

What are the key properties of methyl 5-chloro-2-[(3R)-3-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-hydroxypropyl]benzoate?

methyl 5-chloro-2-[(3R)-3-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-hydroxypropyl]benzoate has a molecular weight of 496.39 g/mol, XLogP of 6.57, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-chloro-2-[(3R)-3-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]-3-hydroxypropyl]benzoate is sourced from PubChem (CID 10743848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).