5-[2-[2-[[4-(2-cyclohexa-1,3-dien-1-ylethyl)phenyl]methoxy]phenyl]ethyl-[(4-formylphenyl)methyl]amino]pentanoic acid;ethane

C₃₈H₄₇NO₄ — CID 145046976

About 5-[2-[2-[[4-(2-cyclohexa-1,3-dien-1-ylethyl)phenyl]methoxy]phenyl]ethyl-[(4-formylphenyl)methyl]amino]pentanoic acid;ethane

5-[2-[2-[[4-(2-cyclohexa-1,3-dien-1-ylethyl)phenyl]methoxy]phenyl]ethyl-[(4-formylphenyl)methyl]amino]pentanoic acid;ethane (PubChem CID 145046976) has the molecular formula C₃₈H₄₇NO₄ and a molecular weight of 581.80 g/mol. Its IUPAC name is 5-[2-[2-[[4-(2-cyclohexa-1,3-dien-1-ylethyl)phenyl]methoxy]phenyl]ethyl-[(4-formylphenyl)methyl]amino]pentanoic acid;ethane.

Molecular Properties

• Compound Name: 5-[2-[2-[[4-(2-cyclohexa-1,3-dien-1-ylethyl)phenyl]methoxy]phenyl]ethyl-[(4-formylphenyl)methyl]amino]pentanoic acid;ethane
• PubChem CID: 145046976
• Molecular Formula: C₃₈H₄₇NO₄
• Molecular Weight: 581.80 g/mol
• Exact Mass: 581.35
• IUPAC Name: 5-[2-[2-[[4-(2-cyclohexa-1,3-dien-1-ylethyl)phenyl]methoxy]phenyl]ethyl-[(4-formylphenyl)methyl]amino]pentanoic acid;ethane
• SMILES: CC.O=Cc1ccc(CN(CCCCC(=O)O)CCc2ccccc2OCc2ccc(CCC3=CC=CCC3)cc2)cc1
• InChI: InChI=1S/C36H41NO4.C2H6/c38-27-32-19-17-31(18-20-32)26-37(24-7-6-12-36(39)40)25-23-34-10-4-5-11-35(34)41-28-33-21-15-30(16-22-33)14-13-29-8-2-1-3-9-29;1-2/h1-2,4-5,8,10-11,15-22,27H,3,6-7,9,12-14,23-26,28H2,(H,39,40);1-2H3
• InChIKey: PAEJGRUFJVQLQD-UHFFFAOYSA-N
• XLogP: 8.61
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.80
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-[2-[[4-(2-cyclohexa-1,3-dien-1-ylethyl)phenyl]methoxy]phenyl]ethyl-[(4-formylphenyl)methyl]amino]pentanoic acid;ethane?

The IUPAC name of 5-[2-[2-[[4-(2-cyclohexa-1,3-dien-1-ylethyl)phenyl]methoxy]phenyl]ethyl-[(4-formylphenyl)methyl]amino]pentanoic acid;ethane (CID 145046976) is 5-[2-[2-[[4-(2-cyclohexa-1,3-dien-1-ylethyl)phenyl]methoxy]phenyl]ethyl-[(4-formylphenyl)methyl]amino]pentanoic acid;ethane.

What is the SMILES notation for 5-[2-[2-[[4-(2-cyclohexa-1,3-dien-1-ylethyl)phenyl]methoxy]phenyl]ethyl-[(4-formylphenyl)methyl]amino]pentanoic acid;ethane?

The canonical SMILES for 5-[2-[2-[[4-(2-cyclohexa-1,3-dien-1-ylethyl)phenyl]methoxy]phenyl]ethyl-[(4-formylphenyl)methyl]amino]pentanoic acid;ethane is CC.O=Cc1ccc(CN(CCCCC(=O)O)CCc2ccccc2OCc2ccc(CCC3=CC=CCC3)cc2)cc1.

What is the InChIKey of 5-[2-[2-[[4-(2-cyclohexa-1,3-dien-1-ylethyl)phenyl]methoxy]phenyl]ethyl-[(4-formylphenyl)methyl]amino]pentanoic acid;ethane?

The InChIKey is PAEJGRUFJVQLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41NO4.C2H6/c38-27-32-19-17-31(18-20-32)26-37(24-7-6-12-36(39)40)25-23-34-10-4-5-11-35(34)41-28-33-21-15-30(16-22-33)14-13-29-8-2-1-3-9-29;1-2/h1-2,4-5,8,10-11,15-22,27H,3,6-7,9,12-14,23-26,28H2,(H,39,40);1-2H3.

What are the key properties of 5-[2-[2-[[4-(2-cyclohexa-1,3-dien-1-ylethyl)phenyl]methoxy]phenyl]ethyl-[(4-formylphenyl)methyl]amino]pentanoic acid;ethane?

5-[2-[2-[[4-(2-cyclohexa-1,3-dien-1-ylethyl)phenyl]methoxy]phenyl]ethyl-[(4-formylphenyl)methyl]amino]pentanoic acid;ethane has a molecular weight of 581.80 g/mol, XLogP of 8.61, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2-[[4-(2-cyclohexa-1,3-dien-1-ylethyl)phenyl]methoxy]phenyl]ethyl-[(4-formylphenyl)methyl]amino]pentanoic acid;ethane is sourced from PubChem (CID 145046976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 145046976 — identifiers, structure, computed properties (public domain)

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