ethyl 4-[8-[3-chloro-4-[(4-chlorophenyl)methoxy]anilino]-2-oxo-[1,3]oxazolo[4,5-g]quinazolin-1-yl]butanoate

C28H24Cl2N4O5 — CID 122188335

About ethyl 4-[8-[3-chloro-4-[(4-chlorophenyl)methoxy]anilino]-2-oxo-[1,3]oxazolo[4,5-g]quinazolin-1-yl]butanoate

ethyl 4-[8-[3-chloro-4-[(4-chlorophenyl)methoxy]anilino]-2-oxo-[1,3]oxazolo[4,5-g]quinazolin-1-yl]butanoate (PubChem CID 122188335) has the molecular formula C28H24Cl2N4O5 and a molecular weight of 567.43 g/mol. Its IUPAC name is ethyl 4-[8-[3-chloro-4-[(4-chlorophenyl)methoxy]anilino]-2-oxo-[1,3]oxazolo[4,5-g]quinazolin-1-yl]butanoate.

Molecular Properties

• Compound Name: ethyl 4-[8-[3-chloro-4-[(4-chlorophenyl)methoxy]anilino]-2-oxo-[1,3]oxazolo[4,5-g]quinazolin-1-yl]butanoate
• PubChem CID: 122188335
• Molecular Formula: C28H24Cl2N4O5
• Molecular Weight: 567.43 g/mol
• Exact Mass: 566.11
• IUPAC Name: ethyl 4-[8-[3-chloro-4-[(4-chlorophenyl)methoxy]anilino]-2-oxo-[1,3]oxazolo[4,5-g]quinazolin-1-yl]butanoate
• SMILES: CCOC(=O)CCCn1c(=O)oc2cc3ncnc(Nc4ccc(OCc5ccc(Cl)cc5)c(Cl)c4)c3cc21
• InChI: InChI=1S/C28H24Cl2N4O5/c1-2-37-26(35)4-3-11-34-23-13-20-22(14-25(23)39-28(34)36)31-16-32-27(20)33-19-9-10-24(21(30)12-19)38-15-17-5-7-18(29)8-6-17/h5-10,12-14,16H,2-4,11,15H2,1H3,(H,31,32,33)
• InChIKey: FNNWCJBIPOEPEV-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 108.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.43
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[8-[3-chloro-4-[(4-chlorophenyl)methoxy]anilino]-2-oxo-[1,3]oxazolo[4,5-g]quinazolin-1-yl]butanoate?

The IUPAC name of ethyl 4-[8-[3-chloro-4-[(4-chlorophenyl)methoxy]anilino]-2-oxo-[1,3]oxazolo[4,5-g]quinazolin-1-yl]butanoate (CID 122188335) is ethyl 4-[8-[3-chloro-4-[(4-chlorophenyl)methoxy]anilino]-2-oxo-[1,3]oxazolo[4,5-g]quinazolin-1-yl]butanoate.

What is the SMILES notation for ethyl 4-[8-[3-chloro-4-[(4-chlorophenyl)methoxy]anilino]-2-oxo-[1,3]oxazolo[4,5-g]quinazolin-1-yl]butanoate?

The canonical SMILES for ethyl 4-[8-[3-chloro-4-[(4-chlorophenyl)methoxy]anilino]-2-oxo-[1,3]oxazolo[4,5-g]quinazolin-1-yl]butanoate is CCOC(=O)CCCn1c(=O)oc2cc3ncnc(Nc4ccc(OCc5ccc(Cl)cc5)c(Cl)c4)c3cc21.

What is the InChIKey of ethyl 4-[8-[3-chloro-4-[(4-chlorophenyl)methoxy]anilino]-2-oxo-[1,3]oxazolo[4,5-g]quinazolin-1-yl]butanoate?

The InChIKey is FNNWCJBIPOEPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24Cl2N4O5/c1-2-37-26(35)4-3-11-34-23-13-20-22(14-25(23)39-28(34)36)31-16-32-27(20)33-19-9-10-24(21(30)12-19)38-15-17-5-7-18(29)8-6-17/h5-10,12-14,16H,2-4,11,15H2,1H3,(H,31,32,33).

What are the key properties of ethyl 4-[8-[3-chloro-4-[(4-chlorophenyl)methoxy]anilino]-2-oxo-[1,3]oxazolo[4,5-g]quinazolin-1-yl]butanoate?

ethyl 4-[8-[3-chloro-4-[(4-chlorophenyl)methoxy]anilino]-2-oxo-[1,3]oxazolo[4,5-g]quinazolin-1-yl]butanoate has a molecular weight of 567.43 g/mol, XLogP of 6.51, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[8-[3-chloro-4-[(4-chlorophenyl)methoxy]anilino]-2-oxo-[1,3]oxazolo[4,5-g]quinazolin-1-yl]butanoate is sourced from PubChem (CID 122188335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).