propan-2-yl 2-[5-[(Z)-[[2-[(4-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]furan-2-yl]benzoate

C27H28ClN3O5 — CID 6051742

About propan-2-yl 2-[5-[(Z)-[[2-[(4-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]furan-2-yl]benzoate

propan-2-yl 2-[5-[(Z)-[[2-[(4-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]furan-2-yl]benzoate (PubChem CID 6051742) has the molecular formula C27H28ClN3O5 and a molecular weight of 509.99 g/mol. Its IUPAC name is propan-2-yl 2-[5-[(Z)-[[2-[(4-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[5-[(Z)-[[2-[(4-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]furan-2-yl]benzoate
• PubChem CID: 6051742
• Molecular Formula: C27H28ClN3O5
• Molecular Weight: 509.99 g/mol
• Exact Mass: 509.17
• IUPAC Name: propan-2-yl 2-[5-[(Z)-[[2-[(4-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]furan-2-yl]benzoate
• SMILES: CC(C)OC(=O)c1ccccc1-c1ccc(/C=N\NC(=O)C(NC(=O)c2ccc(Cl)cc2)C(C)C)o1
• InChI: InChI=1S/C27H28ClN3O5/c1-16(2)24(30-25(32)18-9-11-19(28)12-10-18)26(33)31-29-15-20-13-14-23(36-20)21-7-5-6-8-22(21)27(34)35-17(3)4/h5-17,24H,1-4H3,(H,30,32)(H,31,33)/b29-15-
• InChIKey: JFDOCZHILPPMDN-FDVSRXAVSA-N
• XLogP: 5.07
• TPSA: 110.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.99
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[5-[(Z)-[[2-[(4-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]furan-2-yl]benzoate?

The IUPAC name of propan-2-yl 2-[5-[(Z)-[[2-[(4-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]furan-2-yl]benzoate (CID 6051742) is propan-2-yl 2-[5-[(Z)-[[2-[(4-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]furan-2-yl]benzoate.

What is the SMILES notation for propan-2-yl 2-[5-[(Z)-[[2-[(4-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]furan-2-yl]benzoate?

The canonical SMILES for propan-2-yl 2-[5-[(Z)-[[2-[(4-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]furan-2-yl]benzoate is CC(C)OC(=O)c1ccccc1-c1ccc(/C=N\NC(=O)C(NC(=O)c2ccc(Cl)cc2)C(C)C)o1.

What is the InChIKey of propan-2-yl 2-[5-[(Z)-[[2-[(4-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]furan-2-yl]benzoate?

The InChIKey is JFDOCZHILPPMDN-FDVSRXAVSA-N. The full InChI is InChI=1S/C27H28ClN3O5/c1-16(2)24(30-25(32)18-9-11-19(28)12-10-18)26(33)31-29-15-20-13-14-23(36-20)21-7-5-6-8-22(21)27(34)35-17(3)4/h5-17,24H,1-4H3,(H,30,32)(H,31,33)/b29-15-.

What are the key properties of propan-2-yl 2-[5-[(Z)-[[2-[(4-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]furan-2-yl]benzoate?

propan-2-yl 2-[5-[(Z)-[[2-[(4-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]furan-2-yl]benzoate has a molecular weight of 509.99 g/mol, XLogP of 5.07, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[5-[(Z)-[[2-[(4-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 6051742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).