2-[3,5-dibromo-4-[2-(3,5-dimethylbenzoyl)-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid

C27H26Br2O5 — CID 70035632

About 2-[3,5-dibromo-4-[2-(3,5-dimethylbenzoyl)-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid

2-[3,5-dibromo-4-[2-(3,5-dimethylbenzoyl)-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid (PubChem CID 70035632) has the molecular formula C27H26Br2O5 and a molecular weight of 590.31 g/mol. Its IUPAC name is 2-[3,5-dibromo-4-[2-(3,5-dimethylbenzoyl)-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[3,5-dibromo-4-[2-(3,5-dimethylbenzoyl)-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid
• PubChem CID: 70035632
• Molecular Formula: C27H26Br2O5
• Molecular Weight: 590.31 g/mol
• Exact Mass: 588.01
• IUPAC Name: 2-[3,5-dibromo-4-[2-(3,5-dimethylbenzoyl)-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid
• SMILES: COc1cc(C(=O)c2cc(C)cc(C)c2)c(Oc2c(Br)cc(CC(=O)O)cc2Br)cc1C(C)C
• InChI: InChI=1S/C27H26Br2O5/c1-14(2)19-12-24(34-27-21(28)9-17(10-22(27)29)11-25(30)31)20(13-23(19)33-5)26(32)18-7-15(3)6-16(4)8-18/h6-10,12-14H,11H2,1-5H3,(H,30,31)
• InChIKey: AEHVZGHOLJIKNI-UHFFFAOYSA-N
• XLogP: 7.61
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.31
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dibromo-4-[2-(3,5-dimethylbenzoyl)-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid?

The IUPAC name of 2-[3,5-dibromo-4-[2-(3,5-dimethylbenzoyl)-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid (CID 70035632) is 2-[3,5-dibromo-4-[2-(3,5-dimethylbenzoyl)-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid.

What is the SMILES notation for 2-[3,5-dibromo-4-[2-(3,5-dimethylbenzoyl)-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid?

The canonical SMILES for 2-[3,5-dibromo-4-[2-(3,5-dimethylbenzoyl)-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid is COc1cc(C(=O)c2cc(C)cc(C)c2)c(Oc2c(Br)cc(CC(=O)O)cc2Br)cc1C(C)C.

What is the InChIKey of 2-[3,5-dibromo-4-[2-(3,5-dimethylbenzoyl)-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid?

The InChIKey is AEHVZGHOLJIKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Br2O5/c1-14(2)19-12-24(34-27-21(28)9-17(10-22(27)29)11-25(30)31)20(13-23(19)33-5)26(32)18-7-15(3)6-16(4)8-18/h6-10,12-14H,11H2,1-5H3,(H,30,31).

What are the key properties of 2-[3,5-dibromo-4-[2-(3,5-dimethylbenzoyl)-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid?

2-[3,5-dibromo-4-[2-(3,5-dimethylbenzoyl)-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid has a molecular weight of 590.31 g/mol, XLogP of 7.61, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-dibromo-4-[2-(3,5-dimethylbenzoyl)-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid is sourced from PubChem (CID 70035632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).