tert-butyl 4-[[4-[(4-aminophenyl)carbamoyl]-3-propan-2-yloxy-2-prop-2-enoxybenzoyl]amino]benzoate;methane;2-methylpropan-2-ol

C37H53N3O7 — CID 176658219

About tert-butyl 4-[[4-[(4-aminophenyl)carbamoyl]-3-propan-2-yloxy-2-prop-2-enoxybenzoyl]amino]benzoate;methane;2-methylpropan-2-ol

tert-butyl 4-[[4-[(4-aminophenyl)carbamoyl]-3-propan-2-yloxy-2-prop-2-enoxybenzoyl]amino]benzoate;methane;2-methylpropan-2-ol (PubChem CID 176658219) has the molecular formula C37H53N3O7 and a molecular weight of 651.85 g/mol. Its IUPAC name is tert-butyl 4-[[4-[(4-aminophenyl)carbamoyl]-3-propan-2-yloxy-2-prop-2-enoxybenzoyl]amino]benzoate;methane;2-methylpropan-2-ol.

Molecular Properties

• Compound Name: tert-butyl 4-[[4-[(4-aminophenyl)carbamoyl]-3-propan-2-yloxy-2-prop-2-enoxybenzoyl]amino]benzoate;methane;2-methylpropan-2-ol
• PubChem CID: 176658219
• Molecular Formula: C37H53N3O7
• Molecular Weight: 651.85 g/mol
• Exact Mass: 651.39
• IUPAC Name: tert-butyl 4-[[4-[(4-aminophenyl)carbamoyl]-3-propan-2-yloxy-2-prop-2-enoxybenzoyl]amino]benzoate;methane;2-methylpropan-2-ol
• SMILES: C.C.C=CCOc1c(C(=O)Nc2ccc(C(=O)OC(C)(C)C)cc2)ccc(C(=O)Nc2ccc(N)cc2)c1OC(C)C.CC(C)(C)O
• InChI: InChI=1S/C31H35N3O6.C4H10O.2CH4/c1-7-18-38-26-24(28(35)33-22-12-8-20(9-13-22)30(37)40-31(4,5)6)16-17-25(27(26)39-19(2)3)29(36)34-23-14-10-21(32)11-15-23;1-4(2,3)5;;/h7-17,19H,1,18,32H2,2-6H3,(H,33,35)(H,34,36);5H,1-3H3;2*1H4
• InChIKey: MUWFRYSQUAGLCF-UHFFFAOYSA-N
• XLogP: 8.13
• TPSA: 149.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.85
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[(4-aminophenyl)carbamoyl]-3-propan-2-yloxy-2-prop-2-enoxybenzoyl]amino]benzoate;methane;2-methylpropan-2-ol?

The IUPAC name of tert-butyl 4-[[4-[(4-aminophenyl)carbamoyl]-3-propan-2-yloxy-2-prop-2-enoxybenzoyl]amino]benzoate;methane;2-methylpropan-2-ol (CID 176658219) is tert-butyl 4-[[4-[(4-aminophenyl)carbamoyl]-3-propan-2-yloxy-2-prop-2-enoxybenzoyl]amino]benzoate;methane;2-methylpropan-2-ol.

What is the SMILES notation for tert-butyl 4-[[4-[(4-aminophenyl)carbamoyl]-3-propan-2-yloxy-2-prop-2-enoxybenzoyl]amino]benzoate;methane;2-methylpropan-2-ol?

The canonical SMILES for tert-butyl 4-[[4-[(4-aminophenyl)carbamoyl]-3-propan-2-yloxy-2-prop-2-enoxybenzoyl]amino]benzoate;methane;2-methylpropan-2-ol is C.C.C=CCOc1c(C(=O)Nc2ccc(C(=O)OC(C)(C)C)cc2)ccc(C(=O)Nc2ccc(N)cc2)c1OC(C)C.CC(C)(C)O.

What is the InChIKey of tert-butyl 4-[[4-[(4-aminophenyl)carbamoyl]-3-propan-2-yloxy-2-prop-2-enoxybenzoyl]amino]benzoate;methane;2-methylpropan-2-ol?

The InChIKey is MUWFRYSQUAGLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O6.C4H10O.2CH4/c1-7-18-38-26-24(28(35)33-22-12-8-20(9-13-22)30(37)40-31(4,5)6)16-17-25(27(26)39-19(2)3)29(36)34-23-14-10-21(32)11-15-23;1-4(2,3)5;;/h7-17,19H,1,18,32H2,2-6H3,(H,33,35)(H,34,36);5H,1-3H3;2*1H4.

What are the key properties of tert-butyl 4-[[4-[(4-aminophenyl)carbamoyl]-3-propan-2-yloxy-2-prop-2-enoxybenzoyl]amino]benzoate;methane;2-methylpropan-2-ol?

tert-butyl 4-[[4-[(4-aminophenyl)carbamoyl]-3-propan-2-yloxy-2-prop-2-enoxybenzoyl]amino]benzoate;methane;2-methylpropan-2-ol has a molecular weight of 651.85 g/mol, XLogP of 8.13, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[4-[(4-aminophenyl)carbamoyl]-3-propan-2-yloxy-2-prop-2-enoxybenzoyl]amino]benzoate;methane;2-methylpropan-2-ol is sourced from PubChem (CID 176658219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).