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

C27H22Br2O5 — CID 18386379

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

2-[3,5-dibromo-4-[2-(3-ethynylbenzoyl)-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid (PubChem CID 18386379) has the molecular formula C27H22Br2O5 and a molecular weight of 586.28 g/mol. Its IUPAC name is 2-[3,5-dibromo-4-[2-(3-ethynylbenzoyl)-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[3,5-dibromo-4-[2-(3-ethynylbenzoyl)-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid
• PubChem CID: 18386379
• Molecular Formula: C27H22Br2O5
• Molecular Weight: 586.28 g/mol
• Exact Mass: 583.98
• IUPAC Name: 2-[3,5-dibromo-4-[2-(3-ethynylbenzoyl)-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid
• SMILES: C#Cc1cccc(C(=O)c2cc(OC)c(C(C)C)cc2Oc2c(Br)cc(CC(=O)O)cc2Br)c1
• InChI: InChI=1S/C27H22Br2O5/c1-5-16-7-6-8-18(9-16)26(32)20-14-23(33-4)19(15(2)3)13-24(20)34-27-21(28)10-17(11-22(27)29)12-25(30)31/h1,6-11,13-15H,12H2,2-4H3,(H,30,31)
• InChIKey: QFVBZNFSCNSCFD-UHFFFAOYSA-N
• XLogP: 6.98
• 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	586.28
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[3,5-dibromo-4-[2-(3-ethynylbenzoyl)-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid (CID 18386379) is 2-[3,5-dibromo-4-[2-(3-ethynylbenzoyl)-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid.

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

The canonical SMILES for 2-[3,5-dibromo-4-[2-(3-ethynylbenzoyl)-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid is C#Cc1cccc(C(=O)c2cc(OC)c(C(C)C)cc2Oc2c(Br)cc(CC(=O)O)cc2Br)c1.

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

The InChIKey is QFVBZNFSCNSCFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Br2O5/c1-5-16-7-6-8-18(9-16)26(32)20-14-23(33-4)19(15(2)3)13-24(20)34-27-21(28)10-17(11-22(27)29)12-25(30)31/h1,6-11,13-15H,12H2,2-4H3,(H,30,31).

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

2-[3,5-dibromo-4-[2-(3-ethynylbenzoyl)-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid has a molecular weight of 586.28 g/mol, XLogP of 6.98, 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-ethynylbenzoyl)-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid is sourced from PubChem (CID 18386379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).