benzyl 2-[[3,5-dichloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate

C28H30Cl2N2O5 — CID 22094813

About benzyl 2-[[3,5-dichloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate

benzyl 2-[[3,5-dichloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate (PubChem CID 22094813) has the molecular formula C28H30Cl2N2O5 and a molecular weight of 545.46 g/mol. Its IUPAC name is benzyl 2-[[3,5-dichloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: benzyl 2-[[3,5-dichloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate
• PubChem CID: 22094813
• Molecular Formula: C28H30Cl2N2O5
• Molecular Weight: 545.46 g/mol
• Exact Mass: 544.15
• IUPAC Name: benzyl 2-[[3,5-dichloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate
• SMILES: CNCCCCOc1c(Cl)cc(C(=O)NC(Cc2ccccc2)C(=O)OCc2ccccc2)c(O)c1Cl
• InChI: InChI=1S/C28H30Cl2N2O5/c1-31-14-8-9-15-36-26-22(29)17-21(25(33)24(26)30)27(34)32-23(16-19-10-4-2-5-11-19)28(35)37-18-20-12-6-3-7-13-20/h2-7,10-13,17,23,31,33H,8-9,14-16,18H2,1H3,(H,32,34)
• InChIKey: WVZLULKEQSARGB-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 96.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.46
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[3,5-dichloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate?

The IUPAC name of benzyl 2-[[3,5-dichloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate (CID 22094813) is benzyl 2-[[3,5-dichloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate.

What is the SMILES notation for benzyl 2-[[3,5-dichloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate?

The canonical SMILES for benzyl 2-[[3,5-dichloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate is CNCCCCOc1c(Cl)cc(C(=O)NC(Cc2ccccc2)C(=O)OCc2ccccc2)c(O)c1Cl.

What is the InChIKey of benzyl 2-[[3,5-dichloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate?

The InChIKey is WVZLULKEQSARGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl2N2O5/c1-31-14-8-9-15-36-26-22(29)17-21(25(33)24(26)30)27(34)32-23(16-19-10-4-2-5-11-19)28(35)37-18-20-12-6-3-7-13-20/h2-7,10-13,17,23,31,33H,8-9,14-16,18H2,1H3,(H,32,34).

What are the key properties of benzyl 2-[[3,5-dichloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate?

benzyl 2-[[3,5-dichloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate has a molecular weight of 545.46 g/mol, XLogP of 5.16, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[[3,5-dichloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 22094813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).