3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[2-[(3E)-3-[6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylimino]-4-(diethylamino)-3-methylcyclohexa-2,4-dien-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)-4-methylphenyl]propanamide

C60H82N4O6 — CID 153489079

About 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[2-[(3E)-3-[6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylimino]-4-(diethylamino)-3-methylcyclohexa-2,4-dien-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)-4-methylphenyl]propanamide

3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[2-[(3E)-3-[6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylimino]-4-(diethylamino)-3-methylcyclohexa-2,4-dien-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)-4-methylphenyl]propanamide (PubChem CID 153489079) has the molecular formula C60H82N4O6 and a molecular weight of 955.34 g/mol. Its IUPAC name is 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[2-[(3E)-3-[6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylimino]-4-(diethylamino)-3-methylcyclohexa-2,4-dien-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)-4-methylphenyl]propanamide.

Molecular Properties

• Compound Name: 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[2-[(3E)-3-[6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylimino]-4-(diethylamino)-3-methylcyclohexa-2,4-dien-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)-4-methylphenyl]propanamide
• PubChem CID: 153489079
• Molecular Formula: C60H82N4O6
• Molecular Weight: 955.34 g/mol
• Exact Mass: 954.62
• IUPAC Name: 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[2-[(3E)-3-[6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylimino]-4-(diethylamino)-3-methylcyclohexa-2,4-dien-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)-4-methylphenyl]propanamide
• SMILES: CCN(CC)C1=CC(=N\C(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)/C(=C2/C(=O)C(c3cc(C)c(N(CC)CC)cc3NC(=O)CCc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)=C2O)C=C1C
• InChI: InChI=1S/C60H82N4O6/c1-19-63(20-2)47-33-45(61-49(65)25-23-37-29-41(57(7,8)9)53(67)42(30-37)58(10,11)12)39(27-35(47)5)51-55(69)52(56(51)70)40-28-36(6)48(64(21-3)22-4)34-46(40)62-50(66)26-24-38-31-43(59(13,14)15)54(68)44(32-38)60(16,17)18/h27-34,67-69H,19-26H2,1-18H3,(H,61,65)/b52-40+,62-46+
• InChIKey: HZKZISKJNFMSIW-WDPRWZGISA-N
• XLogP: 12.95
• TPSA: 142.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	955.34
LogP ≤ 5	12.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[2-[(3E)-3-[6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylimino]-4-(diethylamino)-3-methylcyclohexa-2,4-dien-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)-4-methylphenyl]propanamide?

The IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[2-[(3E)-3-[6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylimino]-4-(diethylamino)-3-methylcyclohexa-2,4-dien-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)-4-methylphenyl]propanamide (CID 153489079) is 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[2-[(3E)-3-[6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylimino]-4-(diethylamino)-3-methylcyclohexa-2,4-dien-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)-4-methylphenyl]propanamide.

What is the SMILES notation for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[2-[(3E)-3-[6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylimino]-4-(diethylamino)-3-methylcyclohexa-2,4-dien-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)-4-methylphenyl]propanamide?

The canonical SMILES for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[2-[(3E)-3-[6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylimino]-4-(diethylamino)-3-methylcyclohexa-2,4-dien-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)-4-methylphenyl]propanamide is CCN(CC)C1=CC(=N\C(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)/C(=C2/C(=O)C(c3cc(C)c(N(CC)CC)cc3NC(=O)CCc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)=C2O)C=C1C.

What is the InChIKey of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[2-[(3E)-3-[6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylimino]-4-(diethylamino)-3-methylcyclohexa-2,4-dien-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)-4-methylphenyl]propanamide?

The InChIKey is HZKZISKJNFMSIW-WDPRWZGISA-N. The full InChI is InChI=1S/C60H82N4O6/c1-19-63(20-2)47-33-45(61-49(65)25-23-37-29-41(57(7,8)9)53(67)42(30-37)58(10,11)12)39(27-35(47)5)51-55(69)52(56(51)70)40-28-36(6)48(64(21-3)22-4)34-46(40)62-50(66)26-24-38-31-43(59(13,14)15)54(68)44(32-38)60(16,17)18/h27-34,67-69H,19-26H2,1-18H3,(H,61,65)/b52-40+,62-46+.

What are the key properties of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[2-[(3E)-3-[6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylimino]-4-(diethylamino)-3-methylcyclohexa-2,4-dien-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)-4-methylphenyl]propanamide?

3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[2-[(3E)-3-[6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylimino]-4-(diethylamino)-3-methylcyclohexa-2,4-dien-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)-4-methylphenyl]propanamide has a molecular weight of 955.34 g/mol, XLogP of 12.95, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[2-[(3E)-3-[6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylimino]-4-(diethylamino)-3-methylcyclohexa-2,4-dien-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)-4-methylphenyl]propanamide is sourced from PubChem (CID 153489079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).