[3-methyl-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl] (E)-3-(3-acetamido-4-methoxyphenyl)prop-2-enoate

C33H34N2O7 — CID 168764606

About [3-methyl-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl] (E)-3-(3-acetamido-4-methoxyphenyl)prop-2-enoate

[3-methyl-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl] (E)-3-(3-acetamido-4-methoxyphenyl)prop-2-enoate (PubChem CID 168764606) has the molecular formula C33H34N2O7 and a molecular weight of 570.64 g/mol. Its IUPAC name is [3-methyl-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl] (E)-3-(3-acetamido-4-methoxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [3-methyl-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl] (E)-3-(3-acetamido-4-methoxyphenyl)prop-2-enoate
• PubChem CID: 168764606
• Molecular Formula: C33H34N2O7
• Molecular Weight: 570.64 g/mol
• Exact Mass: 570.24
• IUPAC Name: [3-methyl-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl] (E)-3-(3-acetamido-4-methoxyphenyl)prop-2-enoate
• SMILES: C=CC(=O)OCCCCOc1ccc(/C=N/c2ccc(OC(=O)/C=C/c3ccc(OC)c(NC(C)=O)c3)cc2C)cc1
• InChI: InChI=1S/C33H34N2O7/c1-5-32(37)41-19-7-6-18-40-27-12-8-26(9-13-27)22-34-29-15-14-28(20-23(29)2)42-33(38)17-11-25-10-16-31(39-4)30(21-25)35-24(3)36/h5,8-17,20-22H,1,6-7,18-19H2,2-4H3,(H,35,36)/b17-11+,34-22+
• InChIKey: VPXODRSVFCOIAE-XCUDELCGSA-N
• XLogP: 6.22
• TPSA: 112.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.64
LogP ≤ 5	6.22
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': 'imine_1', '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 [3-methyl-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl] (E)-3-(3-acetamido-4-methoxyphenyl)prop-2-enoate?

The IUPAC name of [3-methyl-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl] (E)-3-(3-acetamido-4-methoxyphenyl)prop-2-enoate (CID 168764606) is [3-methyl-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl] (E)-3-(3-acetamido-4-methoxyphenyl)prop-2-enoate.

What is the SMILES notation for [3-methyl-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl] (E)-3-(3-acetamido-4-methoxyphenyl)prop-2-enoate?

The canonical SMILES for [3-methyl-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl] (E)-3-(3-acetamido-4-methoxyphenyl)prop-2-enoate is C=CC(=O)OCCCCOc1ccc(/C=N/c2ccc(OC(=O)/C=C/c3ccc(OC)c(NC(C)=O)c3)cc2C)cc1.

What is the InChIKey of [3-methyl-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl] (E)-3-(3-acetamido-4-methoxyphenyl)prop-2-enoate?

The InChIKey is VPXODRSVFCOIAE-XCUDELCGSA-N. The full InChI is InChI=1S/C33H34N2O7/c1-5-32(37)41-19-7-6-18-40-27-12-8-26(9-13-27)22-34-29-15-14-28(20-23(29)2)42-33(38)17-11-25-10-16-31(39-4)30(21-25)35-24(3)36/h5,8-17,20-22H,1,6-7,18-19H2,2-4H3,(H,35,36)/b17-11+,34-22+.

What are the key properties of [3-methyl-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl] (E)-3-(3-acetamido-4-methoxyphenyl)prop-2-enoate?

[3-methyl-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl] (E)-3-(3-acetamido-4-methoxyphenyl)prop-2-enoate has a molecular weight of 570.64 g/mol, XLogP of 6.22, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-methyl-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl] (E)-3-(3-acetamido-4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 168764606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).