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

C26H22Cl2N2O2 — CID 27235888

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

(E)-N-[3-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-3-(2,4-dichlorophenyl)prop-2-enamide (PubChem CID 27235888) has the molecular formula C26H22Cl2N2O2 and a molecular weight of 465.38 g/mol. Its IUPAC name is (E)-N-[3-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-3-(2,4-dichlorophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[3-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-3-(2,4-dichlorophenyl)prop-2-enamide
• PubChem CID: 27235888
• Molecular Formula: C26H22Cl2N2O2
• Molecular Weight: 465.38 g/mol
• Exact Mass: 464.11
• IUPAC Name: (E)-N-[3-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-3-(2,4-dichlorophenyl)prop-2-enamide
• SMILES: CC[C@@H](C)c1ccc2oc(-c3cccc(NC(=O)/C=C/c4ccc(Cl)cc4Cl)c3)nc2c1
• InChI: InChI=1S/C26H22Cl2N2O2/c1-3-16(2)18-8-11-24-23(14-18)30-26(32-24)19-5-4-6-21(13-19)29-25(31)12-9-17-7-10-20(27)15-22(17)28/h4-16H,3H2,1-2H3,(H,29,31)/b12-9+/t16-/m1/s1
• InChIKey: JPFYCZAUAXWCCW-ONOODXEBSA-N
• XLogP: 7.97
• TPSA: 55.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.38
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', '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-(2,4-dichlorophenyl)prop-2-enamide?

The IUPAC name of (E)-N-[3-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-3-(2,4-dichlorophenyl)prop-2-enamide (CID 27235888) is (E)-N-[3-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-3-(2,4-dichlorophenyl)prop-2-enamide.

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

The canonical SMILES for (E)-N-[3-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-3-(2,4-dichlorophenyl)prop-2-enamide is CC[C@@H](C)c1ccc2oc(-c3cccc(NC(=O)/C=C/c4ccc(Cl)cc4Cl)c3)nc2c1.

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

The InChIKey is JPFYCZAUAXWCCW-ONOODXEBSA-N. The full InChI is InChI=1S/C26H22Cl2N2O2/c1-3-16(2)18-8-11-24-23(14-18)30-26(32-24)19-5-4-6-21(13-19)29-25(31)12-9-17-7-10-20(27)15-22(17)28/h4-16H,3H2,1-2H3,(H,29,31)/b12-9+/t16-/m1/s1.

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

(E)-N-[3-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-3-(2,4-dichlorophenyl)prop-2-enamide has a molecular weight of 465.38 g/mol, XLogP of 7.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 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-(2,4-dichlorophenyl)prop-2-enamide is sourced from PubChem (CID 27235888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).