4-[(2S)-2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-(2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid

C29H26Cl3NO5 — CID 88974244

About 4-[(2S)-2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-(2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid

4-[(2S)-2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-(2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid (PubChem CID 88974244) has the molecular formula C29H26Cl3NO5 and a molecular weight of 574.89 g/mol. Its IUPAC name is 4-[(2S)-2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-(2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(2S)-2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-(2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid
• PubChem CID: 88974244
• Molecular Formula: C29H26Cl3NO5
• Molecular Weight: 574.89 g/mol
• Exact Mass: 573.09
• IUPAC Name: 4-[(2S)-2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-(2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid
• SMILES: CC(C)(O)C1ON=C(c2c(Cl)cccc2Cl)C1COc1ccc([C@H]2CC2c2ccc(C(=O)O)cc2)c(Cl)c1
• InChI: InChI=1S/C29H26Cl3NO5/c1-29(2,36)27-21(26(33-38-27)25-22(30)4-3-5-23(25)31)14-37-17-10-11-18(24(32)12-17)20-13-19(20)15-6-8-16(9-7-15)28(34)35/h3-12,19-21,27,36H,13-14H2,1-2H3,(H,34,35)/t19?,20-,21?,27?/m1/s1
• InChIKey: SGNRSZGUABUIHB-QPDUSZPZSA-N
• XLogP: 7.19
• TPSA: 88.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.89
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-(2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid?

The IUPAC name of 4-[(2S)-2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-(2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid (CID 88974244) is 4-[(2S)-2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-(2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid.

What is the SMILES notation for 4-[(2S)-2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-(2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid?

The canonical SMILES for 4-[(2S)-2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-(2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid is CC(C)(O)C1ON=C(c2c(Cl)cccc2Cl)C1COc1ccc([C@H]2CC2c2ccc(C(=O)O)cc2)c(Cl)c1.

What is the InChIKey of 4-[(2S)-2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-(2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid?

The InChIKey is SGNRSZGUABUIHB-QPDUSZPZSA-N. The full InChI is InChI=1S/C29H26Cl3NO5/c1-29(2,36)27-21(26(33-38-27)25-22(30)4-3-5-23(25)31)14-37-17-10-11-18(24(32)12-17)20-13-19(20)15-6-8-16(9-7-15)28(34)35/h3-12,19-21,27,36H,13-14H2,1-2H3,(H,34,35)/t19?,20-,21?,27?/m1/s1.

What are the key properties of 4-[(2S)-2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-(2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid?

4-[(2S)-2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-(2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid has a molecular weight of 574.89 g/mol, XLogP of 7.19, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S)-2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-(2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid is sourced from PubChem (CID 88974244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).