N-[2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-yl]-3-(furan-2-yl)prop-2-enamide

C24H15BrN2O3 — CID 1109866

About N-[2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-yl]-3-(furan-2-yl)prop-2-enamide

N-[2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-yl]-3-(furan-2-yl)prop-2-enamide (PubChem CID 1109866) has the molecular formula C24H15BrN2O3 and a molecular weight of 459.30 g/mol. Its IUPAC name is N-[2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-yl]-3-(furan-2-yl)prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-yl]-3-(furan-2-yl)prop-2-enamide
• PubChem CID: 1109866
• Molecular Formula: C24H15BrN2O3
• Molecular Weight: 459.30 g/mol
• Exact Mass: 458.03
• IUPAC Name: N-[2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-yl]-3-(furan-2-yl)prop-2-enamide
• SMILES: O=C(C=Cc1ccco1)Nc1ccc2oc(-c3cccc4c(Br)cccc34)nc2c1
• InChI: InChI=1S/C24H15BrN2O3/c25-20-8-2-5-17-18(20)6-1-7-19(17)24-27-21-14-15(9-11-22(21)30-24)26-23(28)12-10-16-4-3-13-29-16/h1-14H,(H,26,28)
• InChIKey: CQYKWSJSXCOFIP-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 68.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.30
LogP ≤ 5	6.66
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 N-[2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-yl]-3-(furan-2-yl)prop-2-enamide?

The IUPAC name of N-[2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-yl]-3-(furan-2-yl)prop-2-enamide (CID 1109866) is N-[2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-yl]-3-(furan-2-yl)prop-2-enamide.

What is the SMILES notation for N-[2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-yl]-3-(furan-2-yl)prop-2-enamide?

The canonical SMILES for N-[2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-yl]-3-(furan-2-yl)prop-2-enamide is O=C(C=Cc1ccco1)Nc1ccc2oc(-c3cccc4c(Br)cccc34)nc2c1.

What is the InChIKey of N-[2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-yl]-3-(furan-2-yl)prop-2-enamide?

The InChIKey is CQYKWSJSXCOFIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15BrN2O3/c25-20-8-2-5-17-18(20)6-1-7-19(17)24-27-21-14-15(9-11-22(21)30-24)26-23(28)12-10-16-4-3-13-29-16/h1-14H,(H,26,28).

What are the key properties of N-[2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-yl]-3-(furan-2-yl)prop-2-enamide?

N-[2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-yl]-3-(furan-2-yl)prop-2-enamide has a molecular weight of 459.30 g/mol, XLogP of 6.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-yl]-3-(furan-2-yl)prop-2-enamide is sourced from PubChem (CID 1109866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).