(E)-N-[4-chloro-3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-(5-phenylfuran-2-yl)prop-2-enamide

C28H21ClN2O3 — CID 17018330

About (E)-N-[4-chloro-3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-(5-phenylfuran-2-yl)prop-2-enamide

(E)-N-[4-chloro-3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-(5-phenylfuran-2-yl)prop-2-enamide (PubChem CID 17018330) has the molecular formula C28H21ClN2O3 and a molecular weight of 468.94 g/mol. Its IUPAC name is (E)-N-[4-chloro-3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-(5-phenylfuran-2-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[4-chloro-3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
• PubChem CID: 17018330
• Molecular Formula: C28H21ClN2O3
• Molecular Weight: 468.94 g/mol
• Exact Mass: 468.12
• IUPAC Name: (E)-N-[4-chloro-3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
• SMILES: Cc1cc(C)c2oc(-c3cc(NC(=O)/C=C/c4ccc(-c5ccccc5)o4)ccc3Cl)nc2c1
• InChI: InChI=1S/C28H21ClN2O3/c1-17-14-18(2)27-24(15-17)31-28(34-27)22-16-20(8-11-23(22)29)30-26(32)13-10-21-9-12-25(33-21)19-6-4-3-5-7-19/h3-16H,1-2H3,(H,30,32)/b13-10+
• InChIKey: WRRWIWJQRBDPCI-JLHYYAGUSA-N
• XLogP: 7.68
• TPSA: 68.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.94
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-chloro-3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-(5-phenylfuran-2-yl)prop-2-enamide?

The IUPAC name of (E)-N-[4-chloro-3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-(5-phenylfuran-2-yl)prop-2-enamide (CID 17018330) is (E)-N-[4-chloro-3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-(5-phenylfuran-2-yl)prop-2-enamide.

What is the SMILES notation for (E)-N-[4-chloro-3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-(5-phenylfuran-2-yl)prop-2-enamide?

The canonical SMILES for (E)-N-[4-chloro-3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-(5-phenylfuran-2-yl)prop-2-enamide is Cc1cc(C)c2oc(-c3cc(NC(=O)/C=C/c4ccc(-c5ccccc5)o4)ccc3Cl)nc2c1.

What is the InChIKey of (E)-N-[4-chloro-3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-(5-phenylfuran-2-yl)prop-2-enamide?

The InChIKey is WRRWIWJQRBDPCI-JLHYYAGUSA-N. The full InChI is InChI=1S/C28H21ClN2O3/c1-17-14-18(2)27-24(15-17)31-28(34-27)22-16-20(8-11-23(22)29)30-26(32)13-10-21-9-12-25(33-21)19-6-4-3-5-7-19/h3-16H,1-2H3,(H,30,32)/b13-10+.

What are the key properties of (E)-N-[4-chloro-3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-(5-phenylfuran-2-yl)prop-2-enamide?

(E)-N-[4-chloro-3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-(5-phenylfuran-2-yl)prop-2-enamide has a molecular weight of 468.94 g/mol, XLogP of 7.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-chloro-3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-(5-phenylfuran-2-yl)prop-2-enamide is sourced from PubChem (CID 17018330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).