3-[4-[9-(carboxymethyl)carbazol-2-yl]oxybutoxy]benzoic acid;3-[2-[4-(3-hydroxyphenoxy)butoxy]carbazol-9-yl]propanoic acid

C50H48N2O11 — CID 69402742

About 3-[4-[9-(carboxymethyl)carbazol-2-yl]oxybutoxy]benzoic acid;3-[2-[4-(3-hydroxyphenoxy)butoxy]carbazol-9-yl]propanoic acid

3-[4-[9-(carboxymethyl)carbazol-2-yl]oxybutoxy]benzoic acid;3-[2-[4-(3-hydroxyphenoxy)butoxy]carbazol-9-yl]propanoic acid (PubChem CID 69402742) has the molecular formula C50H48N2O11 and a molecular weight of 852.94 g/mol. Its IUPAC name is 3-[4-[9-(carboxymethyl)carbazol-2-yl]oxybutoxy]benzoic acid;3-[2-[4-(3-hydroxyphenoxy)butoxy]carbazol-9-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[9-(carboxymethyl)carbazol-2-yl]oxybutoxy]benzoic acid;3-[2-[4-(3-hydroxyphenoxy)butoxy]carbazol-9-yl]propanoic acid
• PubChem CID: 69402742
• Molecular Formula: C50H48N2O11
• Molecular Weight: 852.94 g/mol
• Exact Mass: 852.33
• IUPAC Name: 3-[4-[9-(carboxymethyl)carbazol-2-yl]oxybutoxy]benzoic acid;3-[2-[4-(3-hydroxyphenoxy)butoxy]carbazol-9-yl]propanoic acid
• SMILES: O=C(O)CCn1c2ccccc2c2ccc(OCCCCOc3cccc(O)c3)cc21.O=C(O)Cn1c2ccccc2c2ccc(OCCCCOc3cccc(C(=O)O)c3)cc21
• InChI: InChI=1S/C25H23NO6.C25H25NO5/c27-24(28)16-26-22-9-2-1-8-20(22)21-11-10-19(15-23(21)26)32-13-4-3-12-31-18-7-5-6-17(14-18)25(29)30;27-18-6-5-7-19(16-18)30-14-3-4-15-31-20-10-11-22-21-8-1-2-9-23(21)26(24(22)17-20)13-12-25(28)29/h1-2,5-11,14-15H,3-4,12-13,16H2,(H,27,28)(H,29,30);1-2,5-11,16-17,27H,3-4,12-15H2,(H,28,29)
• InChIKey: QBJXIOBEZFITKQ-UHFFFAOYSA-N
• XLogP: 10.03
• TPSA: 178.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.94
LogP ≤ 5	10.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[9-(carboxymethyl)carbazol-2-yl]oxybutoxy]benzoic acid;3-[2-[4-(3-hydroxyphenoxy)butoxy]carbazol-9-yl]propanoic acid?

The IUPAC name of 3-[4-[9-(carboxymethyl)carbazol-2-yl]oxybutoxy]benzoic acid;3-[2-[4-(3-hydroxyphenoxy)butoxy]carbazol-9-yl]propanoic acid (CID 69402742) is 3-[4-[9-(carboxymethyl)carbazol-2-yl]oxybutoxy]benzoic acid;3-[2-[4-(3-hydroxyphenoxy)butoxy]carbazol-9-yl]propanoic acid.

What is the SMILES notation for 3-[4-[9-(carboxymethyl)carbazol-2-yl]oxybutoxy]benzoic acid;3-[2-[4-(3-hydroxyphenoxy)butoxy]carbazol-9-yl]propanoic acid?

The canonical SMILES for 3-[4-[9-(carboxymethyl)carbazol-2-yl]oxybutoxy]benzoic acid;3-[2-[4-(3-hydroxyphenoxy)butoxy]carbazol-9-yl]propanoic acid is O=C(O)CCn1c2ccccc2c2ccc(OCCCCOc3cccc(O)c3)cc21.O=C(O)Cn1c2ccccc2c2ccc(OCCCCOc3cccc(C(=O)O)c3)cc21.

What is the InChIKey of 3-[4-[9-(carboxymethyl)carbazol-2-yl]oxybutoxy]benzoic acid;3-[2-[4-(3-hydroxyphenoxy)butoxy]carbazol-9-yl]propanoic acid?

The InChIKey is QBJXIOBEZFITKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO6.C25H25NO5/c27-24(28)16-26-22-9-2-1-8-20(22)21-11-10-19(15-23(21)26)32-13-4-3-12-31-18-7-5-6-17(14-18)25(29)30;27-18-6-5-7-19(16-18)30-14-3-4-15-31-20-10-11-22-21-8-1-2-9-23(21)26(24(22)17-20)13-12-25(28)29/h1-2,5-11,14-15H,3-4,12-13,16H2,(H,27,28)(H,29,30);1-2,5-11,16-17,27H,3-4,12-15H2,(H,28,29).

What are the key properties of 3-[4-[9-(carboxymethyl)carbazol-2-yl]oxybutoxy]benzoic acid;3-[2-[4-(3-hydroxyphenoxy)butoxy]carbazol-9-yl]propanoic acid?

3-[4-[9-(carboxymethyl)carbazol-2-yl]oxybutoxy]benzoic acid;3-[2-[4-(3-hydroxyphenoxy)butoxy]carbazol-9-yl]propanoic acid has a molecular weight of 852.94 g/mol, XLogP of 10.03, 20 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[9-(carboxymethyl)carbazol-2-yl]oxybutoxy]benzoic acid;3-[2-[4-(3-hydroxyphenoxy)butoxy]carbazol-9-yl]propanoic acid is sourced from PubChem (CID 69402742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).