2-[5-[(Z)-3-amino-4-(1-phenylethenoxy)but-3-enoxy]-2,3-dihydro-1H-inden-1-yl]butanoic acid

C25H29NO4 — CID 89004389

About 2-[5-[(Z)-3-amino-4-(1-phenylethenoxy)but-3-enoxy]-2,3-dihydro-1H-inden-1-yl]butanoic acid

2-[5-[(Z)-3-amino-4-(1-phenylethenoxy)but-3-enoxy]-2,3-dihydro-1H-inden-1-yl]butanoic acid (PubChem CID 89004389) has the molecular formula C25H29NO4 and a molecular weight of 407.51 g/mol. Its IUPAC name is 2-[5-[(Z)-3-amino-4-(1-phenylethenoxy)but-3-enoxy]-2,3-dihydro-1H-inden-1-yl]butanoic acid.

Molecular Properties

• Compound Name: 2-[5-[(Z)-3-amino-4-(1-phenylethenoxy)but-3-enoxy]-2,3-dihydro-1H-inden-1-yl]butanoic acid
• PubChem CID: 89004389
• Molecular Formula: C25H29NO4
• Molecular Weight: 407.51 g/mol
• Exact Mass: 407.21
• IUPAC Name: 2-[5-[(Z)-3-amino-4-(1-phenylethenoxy)but-3-enoxy]-2,3-dihydro-1H-inden-1-yl]butanoic acid
• SMILES: C=C(O/C=C(\N)CCOc1ccc2c(c1)CCC2C(CC)C(=O)O)c1ccccc1
• InChI: InChI=1S/C25H29NO4/c1-3-22(25(27)28)24-11-9-19-15-21(10-12-23(19)24)29-14-13-20(26)16-30-17(2)18-7-5-4-6-8-18/h4-8,10,12,15-16,22,24H,2-3,9,11,13-14,26H2,1H3,(H,27,28)/b20-16-
• InChIKey: QZFBODMWWOBCNT-SILNSSARSA-N
• XLogP: 5.08
• TPSA: 81.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.51
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(Z)-3-amino-4-(1-phenylethenoxy)but-3-enoxy]-2,3-dihydro-1H-inden-1-yl]butanoic acid?

The IUPAC name of 2-[5-[(Z)-3-amino-4-(1-phenylethenoxy)but-3-enoxy]-2,3-dihydro-1H-inden-1-yl]butanoic acid (CID 89004389) is 2-[5-[(Z)-3-amino-4-(1-phenylethenoxy)but-3-enoxy]-2,3-dihydro-1H-inden-1-yl]butanoic acid.

What is the SMILES notation for 2-[5-[(Z)-3-amino-4-(1-phenylethenoxy)but-3-enoxy]-2,3-dihydro-1H-inden-1-yl]butanoic acid?

The canonical SMILES for 2-[5-[(Z)-3-amino-4-(1-phenylethenoxy)but-3-enoxy]-2,3-dihydro-1H-inden-1-yl]butanoic acid is C=C(O/C=C(\N)CCOc1ccc2c(c1)CCC2C(CC)C(=O)O)c1ccccc1.

What is the InChIKey of 2-[5-[(Z)-3-amino-4-(1-phenylethenoxy)but-3-enoxy]-2,3-dihydro-1H-inden-1-yl]butanoic acid?

The InChIKey is QZFBODMWWOBCNT-SILNSSARSA-N. The full InChI is InChI=1S/C25H29NO4/c1-3-22(25(27)28)24-11-9-19-15-21(10-12-23(19)24)29-14-13-20(26)16-30-17(2)18-7-5-4-6-8-18/h4-8,10,12,15-16,22,24H,2-3,9,11,13-14,26H2,1H3,(H,27,28)/b20-16-.

What are the key properties of 2-[5-[(Z)-3-amino-4-(1-phenylethenoxy)but-3-enoxy]-2,3-dihydro-1H-inden-1-yl]butanoic acid?

2-[5-[(Z)-3-amino-4-(1-phenylethenoxy)but-3-enoxy]-2,3-dihydro-1H-inden-1-yl]butanoic acid has a molecular weight of 407.51 g/mol, XLogP of 5.08, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(Z)-3-amino-4-(1-phenylethenoxy)but-3-enoxy]-2,3-dihydro-1H-inden-1-yl]butanoic acid is sourced from PubChem (CID 89004389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).