methyl 4-[[(Z)-2-[(4-tert-butylbenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoate

C28H27N3O6 — CID 46497448

About methyl 4-[[(Z)-2-[(4-tert-butylbenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoate

methyl 4-[[(Z)-2-[(4-tert-butylbenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoate (PubChem CID 46497448) has the molecular formula C28H27N3O6 and a molecular weight of 501.54 g/mol. Its IUPAC name is methyl 4-[[(Z)-2-[(4-tert-butylbenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[(Z)-2-[(4-tert-butylbenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoate
• PubChem CID: 46497448
• Molecular Formula: C28H27N3O6
• Molecular Weight: 501.54 g/mol
• Exact Mass: 501.19
• IUPAC Name: methyl 4-[[(Z)-2-[(4-tert-butylbenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoate
• SMILES: COC(=O)c1ccc(NC(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)NC(=O)c2ccc(C(C)(C)C)cc2)cc1
• InChI: InChI=1S/C28H27N3O6/c1-28(2,3)21-11-7-19(8-12-21)25(32)30-24(17-18-5-15-23(16-6-18)31(35)36)26(33)29-22-13-9-20(10-14-22)27(34)37-4/h5-17H,1-4H3,(H,29,33)(H,30,32)/b24-17-
• InChIKey: FHEDDNPYQIFBJI-ULJHMMPZSA-N
• XLogP: 5.09
• TPSA: 127.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.54
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(Z)-2-[(4-tert-butylbenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoate?

The IUPAC name of methyl 4-[[(Z)-2-[(4-tert-butylbenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoate (CID 46497448) is methyl 4-[[(Z)-2-[(4-tert-butylbenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoate.

What is the SMILES notation for methyl 4-[[(Z)-2-[(4-tert-butylbenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoate?

The canonical SMILES for methyl 4-[[(Z)-2-[(4-tert-butylbenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoate is COC(=O)c1ccc(NC(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)NC(=O)c2ccc(C(C)(C)C)cc2)cc1.

What is the InChIKey of methyl 4-[[(Z)-2-[(4-tert-butylbenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoate?

The InChIKey is FHEDDNPYQIFBJI-ULJHMMPZSA-N. The full InChI is InChI=1S/C28H27N3O6/c1-28(2,3)21-11-7-19(8-12-21)25(32)30-24(17-18-5-15-23(16-6-18)31(35)36)26(33)29-22-13-9-20(10-14-22)27(34)37-4/h5-17H,1-4H3,(H,29,33)(H,30,32)/b24-17-.

What are the key properties of methyl 4-[[(Z)-2-[(4-tert-butylbenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoate?

methyl 4-[[(Z)-2-[(4-tert-butylbenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoate has a molecular weight of 501.54 g/mol, XLogP of 5.09, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[(Z)-2-[(4-tert-butylbenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 46497448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).