prop-2-enyl 4-[[4-[(4-aminobenzoyl)amino]-3-methoxy-2-prop-2-enoxybenzoyl]amino]-3-methoxy-2-prop-2-enoxybenzoate

C32H33N3O8 — CID 90344663

About prop-2-enyl 4-[[4-[(4-aminobenzoyl)amino]-3-methoxy-2-prop-2-enoxybenzoyl]amino]-3-methoxy-2-prop-2-enoxybenzoate

prop-2-enyl 4-[[4-[(4-aminobenzoyl)amino]-3-methoxy-2-prop-2-enoxybenzoyl]amino]-3-methoxy-2-prop-2-enoxybenzoate (PubChem CID 90344663) has the molecular formula C32H33N3O8 and a molecular weight of 587.63 g/mol. Its IUPAC name is prop-2-enyl 4-[[4-[(4-aminobenzoyl)amino]-3-methoxy-2-prop-2-enoxybenzoyl]amino]-3-methoxy-2-prop-2-enoxybenzoate.

Molecular Properties

• Compound Name: prop-2-enyl 4-[[4-[(4-aminobenzoyl)amino]-3-methoxy-2-prop-2-enoxybenzoyl]amino]-3-methoxy-2-prop-2-enoxybenzoate
• PubChem CID: 90344663
• Molecular Formula: C32H33N3O8
• Molecular Weight: 587.63 g/mol
• Exact Mass: 587.23
• IUPAC Name: prop-2-enyl 4-[[4-[(4-aminobenzoyl)amino]-3-methoxy-2-prop-2-enoxybenzoyl]amino]-3-methoxy-2-prop-2-enoxybenzoate
• SMILES: C=CCOC(=O)c1ccc(NC(=O)c2ccc(NC(=O)c3ccc(N)cc3)c(OC)c2OCC=C)c(OC)c1OCC=C
• InChI: InChI=1S/C32H33N3O8/c1-6-17-41-26-22(13-15-24(28(26)39-4)34-30(36)20-9-11-21(33)12-10-20)31(37)35-25-16-14-23(32(38)43-19-8-3)27(29(25)40-5)42-18-7-2/h6-16H,1-3,17-19,33H2,4-5H3,(H,34,36)(H,35,37)
• InChIKey: ZPABPJYCFSRVDV-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 147.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.63
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 4-[[4-[(4-aminobenzoyl)amino]-3-methoxy-2-prop-2-enoxybenzoyl]amino]-3-methoxy-2-prop-2-enoxybenzoate?

The IUPAC name of prop-2-enyl 4-[[4-[(4-aminobenzoyl)amino]-3-methoxy-2-prop-2-enoxybenzoyl]amino]-3-methoxy-2-prop-2-enoxybenzoate (CID 90344663) is prop-2-enyl 4-[[4-[(4-aminobenzoyl)amino]-3-methoxy-2-prop-2-enoxybenzoyl]amino]-3-methoxy-2-prop-2-enoxybenzoate.

What is the SMILES notation for prop-2-enyl 4-[[4-[(4-aminobenzoyl)amino]-3-methoxy-2-prop-2-enoxybenzoyl]amino]-3-methoxy-2-prop-2-enoxybenzoate?

The canonical SMILES for prop-2-enyl 4-[[4-[(4-aminobenzoyl)amino]-3-methoxy-2-prop-2-enoxybenzoyl]amino]-3-methoxy-2-prop-2-enoxybenzoate is C=CCOC(=O)c1ccc(NC(=O)c2ccc(NC(=O)c3ccc(N)cc3)c(OC)c2OCC=C)c(OC)c1OCC=C.

What is the InChIKey of prop-2-enyl 4-[[4-[(4-aminobenzoyl)amino]-3-methoxy-2-prop-2-enoxybenzoyl]amino]-3-methoxy-2-prop-2-enoxybenzoate?

The InChIKey is ZPABPJYCFSRVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N3O8/c1-6-17-41-26-22(13-15-24(28(26)39-4)34-30(36)20-9-11-21(33)12-10-20)31(37)35-25-16-14-23(32(38)43-19-8-3)27(29(25)40-5)42-18-7-2/h6-16H,1-3,17-19,33H2,4-5H3,(H,34,36)(H,35,37).

What are the key properties of prop-2-enyl 4-[[4-[(4-aminobenzoyl)amino]-3-methoxy-2-prop-2-enoxybenzoyl]amino]-3-methoxy-2-prop-2-enoxybenzoate?

prop-2-enyl 4-[[4-[(4-aminobenzoyl)amino]-3-methoxy-2-prop-2-enoxybenzoyl]amino]-3-methoxy-2-prop-2-enoxybenzoate has a molecular weight of 587.63 g/mol, XLogP of 5.26, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 4-[[4-[(4-aminobenzoyl)amino]-3-methoxy-2-prop-2-enoxybenzoyl]amino]-3-methoxy-2-prop-2-enoxybenzoate is sourced from PubChem (CID 90344663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).