(E)-N-[3-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-3-(4-chloro-3-nitrophenyl)prop-2-enamide

C26H22ClN3O4 — CID 27235882

About (E)-N-[3-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-3-(4-chloro-3-nitrophenyl)prop-2-enamide

(E)-N-[3-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-3-(4-chloro-3-nitrophenyl)prop-2-enamide (PubChem CID 27235882) has the molecular formula C26H22ClN3O4 and a molecular weight of 475.93 g/mol. Its IUPAC name is (E)-N-[3-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-3-(4-chloro-3-nitrophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[3-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-3-(4-chloro-3-nitrophenyl)prop-2-enamide
• PubChem CID: 27235882
• Molecular Formula: C26H22ClN3O4
• Molecular Weight: 475.93 g/mol
• Exact Mass: 475.13
• IUPAC Name: (E)-N-[3-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-3-(4-chloro-3-nitrophenyl)prop-2-enamide
• SMILES: CC[C@@H](C)c1ccc2oc(-c3cccc(NC(=O)/C=C/c4ccc(Cl)c([N+](=O)[O-])c4)c3)nc2c1
• InChI: InChI=1S/C26H22ClN3O4/c1-3-16(2)18-9-11-24-22(15-18)29-26(34-24)19-5-4-6-20(14-19)28-25(31)12-8-17-7-10-21(27)23(13-17)30(32)33/h4-16H,3H2,1-2H3,(H,28,31)/b12-8+/t16-/m1/s1
• InChIKey: SKUKAWHPQUKDFE-OQRGYWNNSA-N
• XLogP: 7.22
• TPSA: 98.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.93
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 (E)-N-[3-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-3-(4-chloro-3-nitrophenyl)prop-2-enamide?

The IUPAC name of (E)-N-[3-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-3-(4-chloro-3-nitrophenyl)prop-2-enamide (CID 27235882) is (E)-N-[3-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-3-(4-chloro-3-nitrophenyl)prop-2-enamide.

What is the SMILES notation for (E)-N-[3-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-3-(4-chloro-3-nitrophenyl)prop-2-enamide?

The canonical SMILES for (E)-N-[3-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-3-(4-chloro-3-nitrophenyl)prop-2-enamide is CC[C@@H](C)c1ccc2oc(-c3cccc(NC(=O)/C=C/c4ccc(Cl)c([N+](=O)[O-])c4)c3)nc2c1.

What is the InChIKey of (E)-N-[3-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-3-(4-chloro-3-nitrophenyl)prop-2-enamide?

The InChIKey is SKUKAWHPQUKDFE-OQRGYWNNSA-N. The full InChI is InChI=1S/C26H22ClN3O4/c1-3-16(2)18-9-11-24-22(15-18)29-26(34-24)19-5-4-6-20(14-19)28-25(31)12-8-17-7-10-21(27)23(13-17)30(32)33/h4-16H,3H2,1-2H3,(H,28,31)/b12-8+/t16-/m1/s1.

What are the key properties of (E)-N-[3-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-3-(4-chloro-3-nitrophenyl)prop-2-enamide?

(E)-N-[3-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-3-(4-chloro-3-nitrophenyl)prop-2-enamide has a molecular weight of 475.93 g/mol, XLogP of 7.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[3-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-3-(4-chloro-3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 27235882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).