2-[[4-[3-[5-(1-benzofuran-2-yl)hexa-1,3,5-trien-2-ylamino]-2-[4-(3,3-dimethylbut-1-enyl)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid

C38H40N2O6S — CID 123146310

About 2-[[4-[3-[5-(1-benzofuran-2-yl)hexa-1,3,5-trien-2-ylamino]-2-[4-(3,3-dimethylbut-1-enyl)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid

2-[[4-[3-[5-(1-benzofuran-2-yl)hexa-1,3,5-trien-2-ylamino]-2-[4-(3,3-dimethylbut-1-enyl)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid (PubChem CID 123146310) has the molecular formula C38H40N2O6S and a molecular weight of 652.81 g/mol. Its IUPAC name is 2-[[4-[3-[5-(1-benzofuran-2-yl)hexa-1,3,5-trien-2-ylamino]-2-[4-(3,3-dimethylbut-1-enyl)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[[4-[3-[5-(1-benzofuran-2-yl)hexa-1,3,5-trien-2-ylamino]-2-[4-(3,3-dimethylbut-1-enyl)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
• PubChem CID: 123146310
• Molecular Formula: C38H40N2O6S
• Molecular Weight: 652.81 g/mol
• Exact Mass: 652.26
• IUPAC Name: 2-[[4-[3-[5-(1-benzofuran-2-yl)hexa-1,3,5-trien-2-ylamino]-2-[4-(3,3-dimethylbut-1-enyl)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
• SMILES: C=C(C=CC(=C)c1cc2ccccc2o1)NC(=O)C(Cc1ccc(C(=O)NCCS(=O)(=O)O)cc1)c1ccc(C=CC(C)(C)C)cc1
• InChI: InChI=1S/C38H40N2O6S/c1-26(35-25-32-8-6-7-9-34(32)46-35)10-11-27(2)40-37(42)33(30-16-12-28(13-17-30)20-21-38(3,4)5)24-29-14-18-31(19-15-29)36(41)39-22-23-47(43,44)45/h6-21,25,33H,1-2,22-24H2,3-5H3,(H,39,41)(H,40,42)(H,43,44,45)
• InChIKey: QNLIXPXIGFMMJL-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 125.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.81
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-[5-(1-benzofuran-2-yl)hexa-1,3,5-trien-2-ylamino]-2-[4-(3,3-dimethylbut-1-enyl)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid?

The IUPAC name of 2-[[4-[3-[5-(1-benzofuran-2-yl)hexa-1,3,5-trien-2-ylamino]-2-[4-(3,3-dimethylbut-1-enyl)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid (CID 123146310) is 2-[[4-[3-[5-(1-benzofuran-2-yl)hexa-1,3,5-trien-2-ylamino]-2-[4-(3,3-dimethylbut-1-enyl)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid.

What is the SMILES notation for 2-[[4-[3-[5-(1-benzofuran-2-yl)hexa-1,3,5-trien-2-ylamino]-2-[4-(3,3-dimethylbut-1-enyl)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid?

The canonical SMILES for 2-[[4-[3-[5-(1-benzofuran-2-yl)hexa-1,3,5-trien-2-ylamino]-2-[4-(3,3-dimethylbut-1-enyl)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid is C=C(C=CC(=C)c1cc2ccccc2o1)NC(=O)C(Cc1ccc(C(=O)NCCS(=O)(=O)O)cc1)c1ccc(C=CC(C)(C)C)cc1.

What is the InChIKey of 2-[[4-[3-[5-(1-benzofuran-2-yl)hexa-1,3,5-trien-2-ylamino]-2-[4-(3,3-dimethylbut-1-enyl)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid?

The InChIKey is QNLIXPXIGFMMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N2O6S/c1-26(35-25-32-8-6-7-9-34(32)46-35)10-11-27(2)40-37(42)33(30-16-12-28(13-17-30)20-21-38(3,4)5)24-29-14-18-31(19-15-29)36(41)39-22-23-47(43,44)45/h6-21,25,33H,1-2,22-24H2,3-5H3,(H,39,41)(H,40,42)(H,43,44,45).

What are the key properties of 2-[[4-[3-[5-(1-benzofuran-2-yl)hexa-1,3,5-trien-2-ylamino]-2-[4-(3,3-dimethylbut-1-enyl)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid?

2-[[4-[3-[5-(1-benzofuran-2-yl)hexa-1,3,5-trien-2-ylamino]-2-[4-(3,3-dimethylbut-1-enyl)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid has a molecular weight of 652.81 g/mol, XLogP of 7.34, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[3-[5-(1-benzofuran-2-yl)hexa-1,3,5-trien-2-ylamino]-2-[4-(3,3-dimethylbut-1-enyl)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 123146310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).