5-[4-carboxy-2-[[3-[4-(octadecanoylamino)phenyl]-3-oxopropanoyl]amino]phenoxy]benzene-1,3-dicarboxylic acid

C42H52N2O10 — CID 3411547

About 5-[4-carboxy-2-[[3-[4-(octadecanoylamino)phenyl]-3-oxopropanoyl]amino]phenoxy]benzene-1,3-dicarboxylic acid

5-[4-carboxy-2-[[3-[4-(octadecanoylamino)phenyl]-3-oxopropanoyl]amino]phenoxy]benzene-1,3-dicarboxylic acid (PubChem CID 3411547) has the molecular formula C42H52N2O10 and a molecular weight of 744.88 g/mol. Its IUPAC name is 5-[4-carboxy-2-[[3-[4-(octadecanoylamino)phenyl]-3-oxopropanoyl]amino]phenoxy]benzene-1,3-dicarboxylic acid.

Molecular Properties

• Compound Name: 5-[4-carboxy-2-[[3-[4-(octadecanoylamino)phenyl]-3-oxopropanoyl]amino]phenoxy]benzene-1,3-dicarboxylic acid
• PubChem CID: 3411547
• Molecular Formula: C42H52N2O10
• Molecular Weight: 744.88 g/mol
• Exact Mass: 744.36
• IUPAC Name: 5-[4-carboxy-2-[[3-[4-(octadecanoylamino)phenyl]-3-oxopropanoyl]amino]phenoxy]benzene-1,3-dicarboxylic acid
• SMILES: CCCCCCCCCCCCCCCCCC(=O)Nc1ccc(C(=O)CC(=O)Nc2cc(C(=O)O)ccc2Oc2cc(C(=O)O)cc(C(=O)O)c2)cc1
• InChI: InChI=1S/C42H52N2O10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-38(46)43-33-21-18-29(19-22-33)36(45)28-39(47)44-35-27-30(40(48)49)20-23-37(35)54-34-25-31(41(50)51)24-32(26-34)42(52)53/h18-27H,2-17,28H2,1H3,(H,43,46)(H,44,47)(H,48,49)(H,50,51)(H,52,53)
• InChIKey: QSQBOKJNONRHQL-UHFFFAOYSA-N
• XLogP: 9.98
• TPSA: 196.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 26
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.88
LogP ≤ 5	9.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-carboxy-2-[[3-[4-(octadecanoylamino)phenyl]-3-oxopropanoyl]amino]phenoxy]benzene-1,3-dicarboxylic acid?

The IUPAC name of 5-[4-carboxy-2-[[3-[4-(octadecanoylamino)phenyl]-3-oxopropanoyl]amino]phenoxy]benzene-1,3-dicarboxylic acid (CID 3411547) is 5-[4-carboxy-2-[[3-[4-(octadecanoylamino)phenyl]-3-oxopropanoyl]amino]phenoxy]benzene-1,3-dicarboxylic acid.

What is the SMILES notation for 5-[4-carboxy-2-[[3-[4-(octadecanoylamino)phenyl]-3-oxopropanoyl]amino]phenoxy]benzene-1,3-dicarboxylic acid?

The canonical SMILES for 5-[4-carboxy-2-[[3-[4-(octadecanoylamino)phenyl]-3-oxopropanoyl]amino]phenoxy]benzene-1,3-dicarboxylic acid is CCCCCCCCCCCCCCCCCC(=O)Nc1ccc(C(=O)CC(=O)Nc2cc(C(=O)O)ccc2Oc2cc(C(=O)O)cc(C(=O)O)c2)cc1.

What is the InChIKey of 5-[4-carboxy-2-[[3-[4-(octadecanoylamino)phenyl]-3-oxopropanoyl]amino]phenoxy]benzene-1,3-dicarboxylic acid?

The InChIKey is QSQBOKJNONRHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H52N2O10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-38(46)43-33-21-18-29(19-22-33)36(45)28-39(47)44-35-27-30(40(48)49)20-23-37(35)54-34-25-31(41(50)51)24-32(26-34)42(52)53/h18-27H,2-17,28H2,1H3,(H,43,46)(H,44,47)(H,48,49)(H,50,51)(H,52,53).

What are the key properties of 5-[4-carboxy-2-[[3-[4-(octadecanoylamino)phenyl]-3-oxopropanoyl]amino]phenoxy]benzene-1,3-dicarboxylic acid?

5-[4-carboxy-2-[[3-[4-(octadecanoylamino)phenyl]-3-oxopropanoyl]amino]phenoxy]benzene-1,3-dicarboxylic acid has a molecular weight of 744.88 g/mol, XLogP of 9.98, 26 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-carboxy-2-[[3-[4-(octadecanoylamino)phenyl]-3-oxopropanoyl]amino]phenoxy]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 3411547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).