N-[4-(3,5-dichlorophenyl)-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butyl]-2-hydroxybenzamide

C26H25Cl2NO4 — CID 135340827

About N-[4-(3,5-dichlorophenyl)-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butyl]-2-hydroxybenzamide

N-[4-(3,5-dichlorophenyl)-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butyl]-2-hydroxybenzamide (PubChem CID 135340827) has the molecular formula C26H25Cl2NO4 and a molecular weight of 486.40 g/mol. Its IUPAC name is N-[4-(3,5-dichlorophenyl)-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butyl]-2-hydroxybenzamide.

Molecular Properties

• Compound Name: N-[4-(3,5-dichlorophenyl)-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butyl]-2-hydroxybenzamide
• PubChem CID: 135340827
• Molecular Formula: C26H25Cl2NO4
• Molecular Weight: 486.40 g/mol
• Exact Mass: 485.12
• IUPAC Name: N-[4-(3,5-dichlorophenyl)-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butyl]-2-hydroxybenzamide
• SMILES: CC1=C(C)C(=O)C(C(CCCNC(=O)c2ccccc2O)c2cc(Cl)cc(Cl)c2)=C(C)C1=O
• InChI: InChI=1S/C26H25Cl2NO4/c1-14-15(2)25(32)23(16(3)24(14)31)20(17-11-18(27)13-19(28)12-17)8-6-10-29-26(33)21-7-4-5-9-22(21)30/h4-5,7,9,11-13,20,30H,6,8,10H2,1-3H3,(H,29,33)
• InChIKey: PEVBRPJCMQDIFW-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 83.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.40
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,5-dichlorophenyl)-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butyl]-2-hydroxybenzamide?

The IUPAC name of N-[4-(3,5-dichlorophenyl)-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butyl]-2-hydroxybenzamide (CID 135340827) is N-[4-(3,5-dichlorophenyl)-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butyl]-2-hydroxybenzamide.

What is the SMILES notation for N-[4-(3,5-dichlorophenyl)-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butyl]-2-hydroxybenzamide?

The canonical SMILES for N-[4-(3,5-dichlorophenyl)-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butyl]-2-hydroxybenzamide is CC1=C(C)C(=O)C(C(CCCNC(=O)c2ccccc2O)c2cc(Cl)cc(Cl)c2)=C(C)C1=O.

What is the InChIKey of N-[4-(3,5-dichlorophenyl)-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butyl]-2-hydroxybenzamide?

The InChIKey is PEVBRPJCMQDIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2NO4/c1-14-15(2)25(32)23(16(3)24(14)31)20(17-11-18(27)13-19(28)12-17)8-6-10-29-26(33)21-7-4-5-9-22(21)30/h4-5,7,9,11-13,20,30H,6,8,10H2,1-3H3,(H,29,33).

What are the key properties of N-[4-(3,5-dichlorophenyl)-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butyl]-2-hydroxybenzamide?

N-[4-(3,5-dichlorophenyl)-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butyl]-2-hydroxybenzamide has a molecular weight of 486.40 g/mol, XLogP of 5.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3,5-dichlorophenyl)-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butyl]-2-hydroxybenzamide is sourced from PubChem (CID 135340827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).