2-[[4-(carboxymethyl)phenoxy]methyl]benzoic acid;2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetic acid

C32H26O9 — CID 159686025

About 2-[[4-(carboxymethyl)phenoxy]methyl]benzoic acid;2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetic acid

2-[[4-(carboxymethyl)phenoxy]methyl]benzoic acid;2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetic acid (PubChem CID 159686025) has the molecular formula C32H26O9 and a molecular weight of 554.55 g/mol. Its IUPAC name is 2-[[4-(carboxymethyl)phenoxy]methyl]benzoic acid;2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetic acid.

Molecular Properties

• Compound Name: 2-[[4-(carboxymethyl)phenoxy]methyl]benzoic acid;2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetic acid
• PubChem CID: 159686025
• Molecular Formula: C32H26O9
• Molecular Weight: 554.55 g/mol
• Exact Mass: 554.16
• IUPAC Name: 2-[[4-(carboxymethyl)phenoxy]methyl]benzoic acid;2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetic acid
• SMILES: O=C(O)Cc1ccc(OCc2ccccc2C(=O)O)cc1.O=C(O)Cc1ccc2c(c1)C(=O)c1ccccc1CO2
• InChI: InChI=1S/C16H14O5.C16H12O4/c17-15(18)9-11-5-7-13(8-6-11)21-10-12-3-1-2-4-14(12)16(19)20;17-15(18)8-10-5-6-14-13(7-10)16(19)12-4-2-1-3-11(12)9-20-14/h1-8H,9-10H2,(H,17,18)(H,19,20);1-7H,8-9H2,(H,17,18)
• InChIKey: MVURMTMODUKKDB-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 147.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.55
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(carboxymethyl)phenoxy]methyl]benzoic acid;2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetic acid?

The IUPAC name of 2-[[4-(carboxymethyl)phenoxy]methyl]benzoic acid;2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetic acid (CID 159686025) is 2-[[4-(carboxymethyl)phenoxy]methyl]benzoic acid;2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetic acid.

What is the SMILES notation for 2-[[4-(carboxymethyl)phenoxy]methyl]benzoic acid;2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetic acid?

The canonical SMILES for 2-[[4-(carboxymethyl)phenoxy]methyl]benzoic acid;2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetic acid is O=C(O)Cc1ccc(OCc2ccccc2C(=O)O)cc1.O=C(O)Cc1ccc2c(c1)C(=O)c1ccccc1CO2.

What is the InChIKey of 2-[[4-(carboxymethyl)phenoxy]methyl]benzoic acid;2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetic acid?

The InChIKey is MVURMTMODUKKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O5.C16H12O4/c17-15(18)9-11-5-7-13(8-6-11)21-10-12-3-1-2-4-14(12)16(19)20;17-15(18)8-10-5-6-14-13(7-10)16(19)12-4-2-1-3-11(12)9-20-14/h1-8H,9-10H2,(H,17,18)(H,19,20);1-7H,8-9H2,(H,17,18).

What are the key properties of 2-[[4-(carboxymethyl)phenoxy]methyl]benzoic acid;2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetic acid?

2-[[4-(carboxymethyl)phenoxy]methyl]benzoic acid;2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetic acid has a molecular weight of 554.55 g/mol, XLogP of 5.03, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(carboxymethyl)phenoxy]methyl]benzoic acid;2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetic acid is sourced from PubChem (CID 159686025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).