3-[(4-bromonaphthalen-1-yl)amino]-2-(5-chloro-1,3-benzoxazol-2-yl)prop-2-enal

C20H12BrClN2O2 — CID 3625938

About 3-[(4-bromonaphthalen-1-yl)amino]-2-(5-chloro-1,3-benzoxazol-2-yl)prop-2-enal

3-[(4-bromonaphthalen-1-yl)amino]-2-(5-chloro-1,3-benzoxazol-2-yl)prop-2-enal (PubChem CID 3625938) has the molecular formula C20H12BrClN2O2 and a molecular weight of 427.69 g/mol. Its IUPAC name is 3-[(4-bromonaphthalen-1-yl)amino]-2-(5-chloro-1,3-benzoxazol-2-yl)prop-2-enal.

Molecular Properties

• Compound Name: 3-[(4-bromonaphthalen-1-yl)amino]-2-(5-chloro-1,3-benzoxazol-2-yl)prop-2-enal
• PubChem CID: 3625938
• Molecular Formula: C20H12BrClN2O2
• Molecular Weight: 427.69 g/mol
• Exact Mass: 425.98
• IUPAC Name: 3-[(4-bromonaphthalen-1-yl)amino]-2-(5-chloro-1,3-benzoxazol-2-yl)prop-2-enal
• SMILES: O=CC(=CNc1ccc(Br)c2ccccc12)c1nc2cc(Cl)ccc2o1
• InChI: InChI=1S/C20H12BrClN2O2/c21-16-6-7-17(15-4-2-1-3-14(15)16)23-10-12(11-25)20-24-18-9-13(22)5-8-19(18)26-20/h1-11,23H
• InChIKey: OBWKECPGJQTLIR-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 55.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.69
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromonaphthalen-1-yl)amino]-2-(5-chloro-1,3-benzoxazol-2-yl)prop-2-enal?

The IUPAC name of 3-[(4-bromonaphthalen-1-yl)amino]-2-(5-chloro-1,3-benzoxazol-2-yl)prop-2-enal (CID 3625938) is 3-[(4-bromonaphthalen-1-yl)amino]-2-(5-chloro-1,3-benzoxazol-2-yl)prop-2-enal.

What is the SMILES notation for 3-[(4-bromonaphthalen-1-yl)amino]-2-(5-chloro-1,3-benzoxazol-2-yl)prop-2-enal?

The canonical SMILES for 3-[(4-bromonaphthalen-1-yl)amino]-2-(5-chloro-1,3-benzoxazol-2-yl)prop-2-enal is O=CC(=CNc1ccc(Br)c2ccccc12)c1nc2cc(Cl)ccc2o1.

What is the InChIKey of 3-[(4-bromonaphthalen-1-yl)amino]-2-(5-chloro-1,3-benzoxazol-2-yl)prop-2-enal?

The InChIKey is OBWKECPGJQTLIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12BrClN2O2/c21-16-6-7-17(15-4-2-1-3-14(15)16)23-10-12(11-25)20-24-18-9-13(22)5-8-19(18)26-20/h1-11,23H.

What are the key properties of 3-[(4-bromonaphthalen-1-yl)amino]-2-(5-chloro-1,3-benzoxazol-2-yl)prop-2-enal?

3-[(4-bromonaphthalen-1-yl)amino]-2-(5-chloro-1,3-benzoxazol-2-yl)prop-2-enal has a molecular weight of 427.69 g/mol, XLogP of 6.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-bromonaphthalen-1-yl)amino]-2-(5-chloro-1,3-benzoxazol-2-yl)prop-2-enal is sourced from PubChem (CID 3625938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).