5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(7-formamidoheptyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide

C32H42N4O6 — CID 143777979

About 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(7-formamidoheptyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide

5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(7-formamidoheptyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide (PubChem CID 143777979) has the molecular formula C32H42N4O6 and a molecular weight of 578.71 g/mol. Its IUPAC name is 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(7-formamidoheptyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(7-formamidoheptyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
• PubChem CID: 143777979
• Molecular Formula: C32H42N4O6
• Molecular Weight: 578.71 g/mol
• Exact Mass: 578.31
• IUPAC Name: 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(7-formamidoheptyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
• SMILES: CC(C)c1cc(-c2onc(C(=O)NCCCCCCCNC=O)c2-c2ccc(CN3CCOCC3)cc2)c(O)cc1O
• InChI: InChI=1S/C32H42N4O6/c1-22(2)25-18-26(28(39)19-27(25)38)31-29(24-10-8-23(9-11-24)20-36-14-16-41-17-15-36)30(35-42-31)32(40)34-13-7-5-3-4-6-12-33-21-37/h8-11,18-19,21-22,38-39H,3-7,12-17,20H2,1-2H3,(H,33,37)(H,34,40)
• InChIKey: GQCDXMDSWJDEFL-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 137.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.71
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(7-formamidoheptyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide?

The IUPAC name of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(7-formamidoheptyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide (CID 143777979) is 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(7-formamidoheptyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide.

What is the SMILES notation for 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(7-formamidoheptyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide?

The canonical SMILES for 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(7-formamidoheptyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide is CC(C)c1cc(-c2onc(C(=O)NCCCCCCCNC=O)c2-c2ccc(CN3CCOCC3)cc2)c(O)cc1O.

What is the InChIKey of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(7-formamidoheptyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide?

The InChIKey is GQCDXMDSWJDEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N4O6/c1-22(2)25-18-26(28(39)19-27(25)38)31-29(24-10-8-23(9-11-24)20-36-14-16-41-17-15-36)30(35-42-31)32(40)34-13-7-5-3-4-6-12-33-21-37/h8-11,18-19,21-22,38-39H,3-7,12-17,20H2,1-2H3,(H,33,37)(H,34,40).

What are the key properties of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(7-formamidoheptyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide?

5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(7-formamidoheptyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide has a molecular weight of 578.71 g/mol, XLogP of 4.80, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(7-formamidoheptyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 143777979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).