4-[4-[3-[3-(2,3-dihydro-1-benzofuran-5-yl)phenyl]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide

C29H31NO7S — CID 20780929

About 4-[4-[3-[3-(2,3-dihydro-1-benzofuran-5-yl)phenyl]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide

4-[4-[3-[3-(2,3-dihydro-1-benzofuran-5-yl)phenyl]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide (PubChem CID 20780929) has the molecular formula C29H31NO7S and a molecular weight of 537.63 g/mol. Its IUPAC name is 4-[4-[3-[3-(2,3-dihydro-1-benzofuran-5-yl)phenyl]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[3-[3-(2,3-dihydro-1-benzofuran-5-yl)phenyl]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
• PubChem CID: 20780929
• Molecular Formula: C29H31NO7S
• Molecular Weight: 537.63 g/mol
• Exact Mass: 537.18
• IUPAC Name: 4-[4-[3-[3-(2,3-dihydro-1-benzofuran-5-yl)phenyl]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
• SMILES: O=C(NO)C1(S(=O)(=O)c2ccc(OCCCc3cccc(-c4ccc5c(c4)CCO5)c3)cc2)CCOCC1
• InChI: InChI=1S/C29H31NO7S/c31-28(30-32)29(13-17-35-18-14-29)38(33,34)26-9-7-25(8-10-26)36-15-2-4-21-3-1-5-22(19-21)23-6-11-27-24(20-23)12-16-37-27/h1,3,5-11,19-20,32H,2,4,12-18H2,(H,30,31)
• InChIKey: RBRXCYXNZXIRTQ-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 111.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.63
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[3-(2,3-dihydro-1-benzofuran-5-yl)phenyl]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?

The IUPAC name of 4-[4-[3-[3-(2,3-dihydro-1-benzofuran-5-yl)phenyl]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide (CID 20780929) is 4-[4-[3-[3-(2,3-dihydro-1-benzofuran-5-yl)phenyl]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide.

What is the SMILES notation for 4-[4-[3-[3-(2,3-dihydro-1-benzofuran-5-yl)phenyl]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?

The canonical SMILES for 4-[4-[3-[3-(2,3-dihydro-1-benzofuran-5-yl)phenyl]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide is O=C(NO)C1(S(=O)(=O)c2ccc(OCCCc3cccc(-c4ccc5c(c4)CCO5)c3)cc2)CCOCC1.

What is the InChIKey of 4-[4-[3-[3-(2,3-dihydro-1-benzofuran-5-yl)phenyl]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?

The InChIKey is RBRXCYXNZXIRTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO7S/c31-28(30-32)29(13-17-35-18-14-29)38(33,34)26-9-7-25(8-10-26)36-15-2-4-21-3-1-5-22(19-21)23-6-11-27-24(20-23)12-16-37-27/h1,3,5-11,19-20,32H,2,4,12-18H2,(H,30,31).

What are the key properties of 4-[4-[3-[3-(2,3-dihydro-1-benzofuran-5-yl)phenyl]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?

4-[4-[3-[3-(2,3-dihydro-1-benzofuran-5-yl)phenyl]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide has a molecular weight of 537.63 g/mol, XLogP of 4.13, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-[3-(2,3-dihydro-1-benzofuran-5-yl)phenyl]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide is sourced from PubChem (CID 20780929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).