(5Z,8Z,11Z,14Z)-N,N-bis[(2-chloro-4-hydroxyphenyl)methyl]icosa-5,8,11,14-tetraenamide

C34H43Cl2NO3 — CID 11706947

About (5Z,8Z,11Z,14Z)-N,N-bis[(2-chloro-4-hydroxyphenyl)methyl]icosa-5,8,11,14-tetraenamide

(5Z,8Z,11Z,14Z)-N,N-bis[(2-chloro-4-hydroxyphenyl)methyl]icosa-5,8,11,14-tetraenamide (PubChem CID 11706947) has the molecular formula C34H43Cl2NO3 and a molecular weight of 584.63 g/mol. Its IUPAC name is (5Z,8Z,11Z,14Z)-N,N-bis[(2-chloro-4-hydroxyphenyl)methyl]icosa-5,8,11,14-tetraenamide.

Molecular Properties

• Compound Name: (5Z,8Z,11Z,14Z)-N,N-bis[(2-chloro-4-hydroxyphenyl)methyl]icosa-5,8,11,14-tetraenamide
• PubChem CID: 11706947
• Molecular Formula: C34H43Cl2NO3
• Molecular Weight: 584.63 g/mol
• Exact Mass: 583.26
• IUPAC Name: (5Z,8Z,11Z,14Z)-N,N-bis[(2-chloro-4-hydroxyphenyl)methyl]icosa-5,8,11,14-tetraenamide
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N(Cc1ccc(O)cc1Cl)Cc1ccc(O)cc1Cl
• InChI: InChI=1S/C34H43Cl2NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-34(40)37(26-28-20-22-30(38)24-32(28)35)27-29-21-23-31(39)25-33(29)36/h6-7,9-10,12-13,15-16,20-25,38-39H,2-5,8,11,14,17-19,26-27H2,1H3/b7-6-,10-9-,13-12-,16-15-
• InChIKey: DGACELPSAULBQP-DOFZRALJSA-N
• XLogP: 10.08
• TPSA: 60.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 18
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.63
LogP ≤ 5	10.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5Z,8Z,11Z,14Z)-N,N-bis[(2-chloro-4-hydroxyphenyl)methyl]icosa-5,8,11,14-tetraenamide?

The IUPAC name of (5Z,8Z,11Z,14Z)-N,N-bis[(2-chloro-4-hydroxyphenyl)methyl]icosa-5,8,11,14-tetraenamide (CID 11706947) is (5Z,8Z,11Z,14Z)-N,N-bis[(2-chloro-4-hydroxyphenyl)methyl]icosa-5,8,11,14-tetraenamide.

What is the SMILES notation for (5Z,8Z,11Z,14Z)-N,N-bis[(2-chloro-4-hydroxyphenyl)methyl]icosa-5,8,11,14-tetraenamide?

The canonical SMILES for (5Z,8Z,11Z,14Z)-N,N-bis[(2-chloro-4-hydroxyphenyl)methyl]icosa-5,8,11,14-tetraenamide is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N(Cc1ccc(O)cc1Cl)Cc1ccc(O)cc1Cl.

What is the InChIKey of (5Z,8Z,11Z,14Z)-N,N-bis[(2-chloro-4-hydroxyphenyl)methyl]icosa-5,8,11,14-tetraenamide?

The InChIKey is DGACELPSAULBQP-DOFZRALJSA-N. The full InChI is InChI=1S/C34H43Cl2NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-34(40)37(26-28-20-22-30(38)24-32(28)35)27-29-21-23-31(39)25-33(29)36/h6-7,9-10,12-13,15-16,20-25,38-39H,2-5,8,11,14,17-19,26-27H2,1H3/b7-6-,10-9-,13-12-,16-15-.

What are the key properties of (5Z,8Z,11Z,14Z)-N,N-bis[(2-chloro-4-hydroxyphenyl)methyl]icosa-5,8,11,14-tetraenamide?

(5Z,8Z,11Z,14Z)-N,N-bis[(2-chloro-4-hydroxyphenyl)methyl]icosa-5,8,11,14-tetraenamide has a molecular weight of 584.63 g/mol, XLogP of 10.08, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z,8Z,11Z,14Z)-N,N-bis[(2-chloro-4-hydroxyphenyl)methyl]icosa-5,8,11,14-tetraenamide is sourced from PubChem (CID 11706947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).