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

C32H27Br2NO7 — CID 10305504

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

2-[3,5-dibromo-4-[2-(3-methylbenzoyl)-4-[(3-nitrophenyl)methoxy]-5-propan-2-ylphenoxy]phenyl]acetic acid (PubChem CID 10305504) has the molecular formula C32H27Br2NO7 and a molecular weight of 697.38 g/mol. Its IUPAC name is 2-[3,5-dibromo-4-[2-(3-methylbenzoyl)-4-[(3-nitrophenyl)methoxy]-5-propan-2-ylphenoxy]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[3,5-dibromo-4-[2-(3-methylbenzoyl)-4-[(3-nitrophenyl)methoxy]-5-propan-2-ylphenoxy]phenyl]acetic acid
• PubChem CID: 10305504
• Molecular Formula: C32H27Br2NO7
• Molecular Weight: 697.38 g/mol
• Exact Mass: 695.02
• IUPAC Name: 2-[3,5-dibromo-4-[2-(3-methylbenzoyl)-4-[(3-nitrophenyl)methoxy]-5-propan-2-ylphenoxy]phenyl]acetic acid
• SMILES: Cc1cccc(C(=O)c2cc(OCc3cccc([N+](=O)[O-])c3)c(C(C)C)cc2Oc2c(Br)cc(CC(=O)O)cc2Br)c1
• InChI: InChI=1S/C32H27Br2NO7/c1-18(2)24-15-29(42-32-26(33)12-21(13-27(32)34)14-30(36)37)25(31(38)22-8-4-6-19(3)10-22)16-28(24)41-17-20-7-5-9-23(11-20)35(39)40/h4-13,15-16,18H,14,17H2,1-3H3,(H,36,37)
• InChIKey: VVGHHGMTWNMMOC-UHFFFAOYSA-N
• XLogP: 8.78
• TPSA: 115.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.38
LogP ≤ 5	8.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[3,5-dibromo-4-[2-(3-methylbenzoyl)-4-[(3-nitrophenyl)methoxy]-5-propan-2-ylphenoxy]phenyl]acetic acid (CID 10305504) is 2-[3,5-dibromo-4-[2-(3-methylbenzoyl)-4-[(3-nitrophenyl)methoxy]-5-propan-2-ylphenoxy]phenyl]acetic acid.

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

The canonical SMILES for 2-[3,5-dibromo-4-[2-(3-methylbenzoyl)-4-[(3-nitrophenyl)methoxy]-5-propan-2-ylphenoxy]phenyl]acetic acid is Cc1cccc(C(=O)c2cc(OCc3cccc([N+](=O)[O-])c3)c(C(C)C)cc2Oc2c(Br)cc(CC(=O)O)cc2Br)c1.

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

The InChIKey is VVGHHGMTWNMMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27Br2NO7/c1-18(2)24-15-29(42-32-26(33)12-21(13-27(32)34)14-30(36)37)25(31(38)22-8-4-6-19(3)10-22)16-28(24)41-17-20-7-5-9-23(11-20)35(39)40/h4-13,15-16,18H,14,17H2,1-3H3,(H,36,37).

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

2-[3,5-dibromo-4-[2-(3-methylbenzoyl)-4-[(3-nitrophenyl)methoxy]-5-propan-2-ylphenoxy]phenyl]acetic acid has a molecular weight of 697.38 g/mol, XLogP of 8.78, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-dibromo-4-[2-(3-methylbenzoyl)-4-[(3-nitrophenyl)methoxy]-5-propan-2-ylphenoxy]phenyl]acetic acid is sourced from PubChem (CID 10305504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).