[6-oxo-6-[4-[(E)-3-oxo-3-(4-pentoxyphenoxy)prop-1-enyl]phenoxy]hexyl] 3-amino-5-methylbenzoate

C34H39NO7 — CID 143211192

About [6-oxo-6-[4-[(E)-3-oxo-3-(4-pentoxyphenoxy)prop-1-enyl]phenoxy]hexyl] 3-amino-5-methylbenzoate

[6-oxo-6-[4-[(E)-3-oxo-3-(4-pentoxyphenoxy)prop-1-enyl]phenoxy]hexyl] 3-amino-5-methylbenzoate (PubChem CID 143211192) has the molecular formula C34H39NO7 and a molecular weight of 573.69 g/mol. Its IUPAC name is [6-oxo-6-[4-[(E)-3-oxo-3-(4-pentoxyphenoxy)prop-1-enyl]phenoxy]hexyl] 3-amino-5-methylbenzoate.

Molecular Properties

• Compound Name: [6-oxo-6-[4-[(E)-3-oxo-3-(4-pentoxyphenoxy)prop-1-enyl]phenoxy]hexyl] 3-amino-5-methylbenzoate
• PubChem CID: 143211192
• Molecular Formula: C34H39NO7
• Molecular Weight: 573.69 g/mol
• Exact Mass: 573.27
• IUPAC Name: [6-oxo-6-[4-[(E)-3-oxo-3-(4-pentoxyphenoxy)prop-1-enyl]phenoxy]hexyl] 3-amino-5-methylbenzoate
• SMILES: CCCCCOc1ccc(OC(=O)/C=C/c2ccc(OC(=O)CCCCCOC(=O)c3cc(C)cc(N)c3)cc2)cc1
• InChI: InChI=1S/C34H39NO7/c1-3-4-7-20-39-29-15-17-31(18-16-29)42-33(37)19-12-26-10-13-30(14-11-26)41-32(36)9-6-5-8-21-40-34(38)27-22-25(2)23-28(35)24-27/h10-19,22-24H,3-9,20-21,35H2,1-2H3/b19-12+
• InChIKey: YNYJYTXUBUAHPW-XDHOZWIPSA-N
• XLogP: 7.09
• TPSA: 114.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.69
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-oxo-6-[4-[(E)-3-oxo-3-(4-pentoxyphenoxy)prop-1-enyl]phenoxy]hexyl] 3-amino-5-methylbenzoate?

The IUPAC name of [6-oxo-6-[4-[(E)-3-oxo-3-(4-pentoxyphenoxy)prop-1-enyl]phenoxy]hexyl] 3-amino-5-methylbenzoate (CID 143211192) is [6-oxo-6-[4-[(E)-3-oxo-3-(4-pentoxyphenoxy)prop-1-enyl]phenoxy]hexyl] 3-amino-5-methylbenzoate.

What is the SMILES notation for [6-oxo-6-[4-[(E)-3-oxo-3-(4-pentoxyphenoxy)prop-1-enyl]phenoxy]hexyl] 3-amino-5-methylbenzoate?

The canonical SMILES for [6-oxo-6-[4-[(E)-3-oxo-3-(4-pentoxyphenoxy)prop-1-enyl]phenoxy]hexyl] 3-amino-5-methylbenzoate is CCCCCOc1ccc(OC(=O)/C=C/c2ccc(OC(=O)CCCCCOC(=O)c3cc(C)cc(N)c3)cc2)cc1.

What is the InChIKey of [6-oxo-6-[4-[(E)-3-oxo-3-(4-pentoxyphenoxy)prop-1-enyl]phenoxy]hexyl] 3-amino-5-methylbenzoate?

The InChIKey is YNYJYTXUBUAHPW-XDHOZWIPSA-N. The full InChI is InChI=1S/C34H39NO7/c1-3-4-7-20-39-29-15-17-31(18-16-29)42-33(37)19-12-26-10-13-30(14-11-26)41-32(36)9-6-5-8-21-40-34(38)27-22-25(2)23-28(35)24-27/h10-19,22-24H,3-9,20-21,35H2,1-2H3/b19-12+.

What are the key properties of [6-oxo-6-[4-[(E)-3-oxo-3-(4-pentoxyphenoxy)prop-1-enyl]phenoxy]hexyl] 3-amino-5-methylbenzoate?

[6-oxo-6-[4-[(E)-3-oxo-3-(4-pentoxyphenoxy)prop-1-enyl]phenoxy]hexyl] 3-amino-5-methylbenzoate has a molecular weight of 573.69 g/mol, XLogP of 7.09, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [6-oxo-6-[4-[(E)-3-oxo-3-(4-pentoxyphenoxy)prop-1-enyl]phenoxy]hexyl] 3-amino-5-methylbenzoate is sourced from PubChem (CID 143211192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).