methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(2-methyl-1,3-benzoxazol-6-yl)phenyl]methyl]amino]phenyl]prop-2-enoate

C32H32N2O4 — CID 118370782

About methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(2-methyl-1,3-benzoxazol-6-yl)phenyl]methyl]amino]phenyl]prop-2-enoate

methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(2-methyl-1,3-benzoxazol-6-yl)phenyl]methyl]amino]phenyl]prop-2-enoate (PubChem CID 118370782) has the molecular formula C32H32N2O4 and a molecular weight of 508.62 g/mol. Its IUPAC name is methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(2-methyl-1,3-benzoxazol-6-yl)phenyl]methyl]amino]phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(2-methyl-1,3-benzoxazol-6-yl)phenyl]methyl]amino]phenyl]prop-2-enoate
• PubChem CID: 118370782
• Molecular Formula: C32H32N2O4
• Molecular Weight: 508.62 g/mol
• Exact Mass: 508.24
• IUPAC Name: methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(2-methyl-1,3-benzoxazol-6-yl)phenyl]methyl]amino]phenyl]prop-2-enoate
• SMILES: COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc4nc(C)oc4c3)cc2)C(=O)C2CCCCC2)c1
• InChI: InChI=1S/C32H32N2O4/c1-22-33-29-17-16-27(20-30(29)38-22)25-14-11-24(12-15-25)21-34(32(36)26-8-4-3-5-9-26)28-10-6-7-23(19-28)13-18-31(35)37-2/h6-7,10-20,26H,3-5,8-9,21H2,1-2H3/b18-13+
• InChIKey: YYJJYYYPDRKOBH-QGOAFFKASA-N
• XLogP: 7.10
• TPSA: 72.64 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.62
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(2-methyl-1,3-benzoxazol-6-yl)phenyl]methyl]amino]phenyl]prop-2-enoate?

The IUPAC name of methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(2-methyl-1,3-benzoxazol-6-yl)phenyl]methyl]amino]phenyl]prop-2-enoate (CID 118370782) is methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(2-methyl-1,3-benzoxazol-6-yl)phenyl]methyl]amino]phenyl]prop-2-enoate.

What is the SMILES notation for methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(2-methyl-1,3-benzoxazol-6-yl)phenyl]methyl]amino]phenyl]prop-2-enoate?

The canonical SMILES for methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(2-methyl-1,3-benzoxazol-6-yl)phenyl]methyl]amino]phenyl]prop-2-enoate is COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc4nc(C)oc4c3)cc2)C(=O)C2CCCCC2)c1.

What is the InChIKey of methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(2-methyl-1,3-benzoxazol-6-yl)phenyl]methyl]amino]phenyl]prop-2-enoate?

The InChIKey is YYJJYYYPDRKOBH-QGOAFFKASA-N. The full InChI is InChI=1S/C32H32N2O4/c1-22-33-29-17-16-27(20-30(29)38-22)25-14-11-24(12-15-25)21-34(32(36)26-8-4-3-5-9-26)28-10-6-7-23(19-28)13-18-31(35)37-2/h6-7,10-20,26H,3-5,8-9,21H2,1-2H3/b18-13+.

What are the key properties of methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(2-methyl-1,3-benzoxazol-6-yl)phenyl]methyl]amino]phenyl]prop-2-enoate?

methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(2-methyl-1,3-benzoxazol-6-yl)phenyl]methyl]amino]phenyl]prop-2-enoate has a molecular weight of 508.62 g/mol, XLogP of 7.10, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(2-methyl-1,3-benzoxazol-6-yl)phenyl]methyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 118370782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).