2-[4-chloro-2-[(1S)-2-[(4-methyl-1,2-oxazol-3-yl)methoxycarbonyloxy]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid

C23H21ClN2O7 — CID 118387669

About 2-[4-chloro-2-[(1S)-2-[(4-methyl-1,2-oxazol-3-yl)methoxycarbonyloxy]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid

2-[4-chloro-2-[(1S)-2-[(4-methyl-1,2-oxazol-3-yl)methoxycarbonyloxy]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid (PubChem CID 118387669) has the molecular formula C23H21ClN2O7 and a molecular weight of 472.88 g/mol. Its IUPAC name is 2-[4-chloro-2-[(1S)-2-[(4-methyl-1,2-oxazol-3-yl)methoxycarbonyloxy]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-chloro-2-[(1S)-2-[(4-methyl-1,2-oxazol-3-yl)methoxycarbonyloxy]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
• PubChem CID: 118387669
• Molecular Formula: C23H21ClN2O7
• Molecular Weight: 472.88 g/mol
• Exact Mass: 472.10
• IUPAC Name: 2-[4-chloro-2-[(1S)-2-[(4-methyl-1,2-oxazol-3-yl)methoxycarbonyloxy]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
• SMILES: Cc1conc1COC(=O)ON1CCc2ccccc2[C@H]1c1cc(Cl)ccc1OCC(=O)O
• InChI: InChI=1S/C23H21ClN2O7/c1-14-11-32-25-19(14)12-31-23(29)33-26-9-8-15-4-2-3-5-17(15)22(26)18-10-16(24)6-7-20(18)30-13-21(27)28/h2-7,10-11,22H,8-9,12-13H2,1H3,(H,27,28)/t22-/m0/s1
• InChIKey: OJZHLLWVKGEIFN-QFIPXVFZSA-N
• XLogP: 4.32
• TPSA: 111.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.88
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[(1S)-2-[(4-methyl-1,2-oxazol-3-yl)methoxycarbonyloxy]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?

The IUPAC name of 2-[4-chloro-2-[(1S)-2-[(4-methyl-1,2-oxazol-3-yl)methoxycarbonyloxy]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid (CID 118387669) is 2-[4-chloro-2-[(1S)-2-[(4-methyl-1,2-oxazol-3-yl)methoxycarbonyloxy]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid.

What is the SMILES notation for 2-[4-chloro-2-[(1S)-2-[(4-methyl-1,2-oxazol-3-yl)methoxycarbonyloxy]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?

The canonical SMILES for 2-[4-chloro-2-[(1S)-2-[(4-methyl-1,2-oxazol-3-yl)methoxycarbonyloxy]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid is Cc1conc1COC(=O)ON1CCc2ccccc2[C@H]1c1cc(Cl)ccc1OCC(=O)O.

What is the InChIKey of 2-[4-chloro-2-[(1S)-2-[(4-methyl-1,2-oxazol-3-yl)methoxycarbonyloxy]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?

The InChIKey is OJZHLLWVKGEIFN-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H21ClN2O7/c1-14-11-32-25-19(14)12-31-23(29)33-26-9-8-15-4-2-3-5-17(15)22(26)18-10-16(24)6-7-20(18)30-13-21(27)28/h2-7,10-11,22H,8-9,12-13H2,1H3,(H,27,28)/t22-/m0/s1.

What are the key properties of 2-[4-chloro-2-[(1S)-2-[(4-methyl-1,2-oxazol-3-yl)methoxycarbonyloxy]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?

2-[4-chloro-2-[(1S)-2-[(4-methyl-1,2-oxazol-3-yl)methoxycarbonyloxy]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid has a molecular weight of 472.88 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-2-[(1S)-2-[(4-methyl-1,2-oxazol-3-yl)methoxycarbonyloxy]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid is sourced from PubChem (CID 118387669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).