7-[2-(4-chlorophenoxy)acetyl]-3-[3-(hexa-2,4-dienoylamino)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide

C27H27ClN4O5 — CID 73319560

About 7-[2-(4-chlorophenoxy)acetyl]-3-[3-(hexa-2,4-dienoylamino)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide

7-[2-(4-chlorophenoxy)acetyl]-3-[3-(hexa-2,4-dienoylamino)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide (PubChem CID 73319560) has the molecular formula C27H27ClN4O5 and a molecular weight of 522.99 g/mol. Its IUPAC name is 7-[2-(4-chlorophenoxy)acetyl]-3-[3-(hexa-2,4-dienoylamino)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide.

Molecular Properties

• Compound Name: 7-[2-(4-chlorophenoxy)acetyl]-3-[3-(hexa-2,4-dienoylamino)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
• PubChem CID: 73319560
• Molecular Formula: C27H27ClN4O5
• Molecular Weight: 522.99 g/mol
• Exact Mass: 522.17
• IUPAC Name: 7-[2-(4-chlorophenoxy)acetyl]-3-[3-(hexa-2,4-dienoylamino)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
• SMILES: CC=CC=CC(=O)Nc1cccc(C2=NOC3(C2)CC(C(N)=O)N(C(=O)COc2ccc(Cl)cc2)C3)c1
• InChI: InChI=1S/C27H27ClN4O5/c1-2-3-4-8-24(33)30-20-7-5-6-18(13-20)22-14-27(37-31-22)15-23(26(29)35)32(17-27)25(34)16-36-21-11-9-19(28)10-12-21/h2-13,23H,14-17H2,1H3,(H2,29,35)(H,30,33)
• InChIKey: BAMUIOBFYYNSKF-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 123.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.99
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[2-(4-chlorophenoxy)acetyl]-3-[3-(hexa-2,4-dienoylamino)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?

The IUPAC name of 7-[2-(4-chlorophenoxy)acetyl]-3-[3-(hexa-2,4-dienoylamino)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide (CID 73319560) is 7-[2-(4-chlorophenoxy)acetyl]-3-[3-(hexa-2,4-dienoylamino)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide.

What is the SMILES notation for 7-[2-(4-chlorophenoxy)acetyl]-3-[3-(hexa-2,4-dienoylamino)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?

The canonical SMILES for 7-[2-(4-chlorophenoxy)acetyl]-3-[3-(hexa-2,4-dienoylamino)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide is CC=CC=CC(=O)Nc1cccc(C2=NOC3(C2)CC(C(N)=O)N(C(=O)COc2ccc(Cl)cc2)C3)c1.

What is the InChIKey of 7-[2-(4-chlorophenoxy)acetyl]-3-[3-(hexa-2,4-dienoylamino)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?

The InChIKey is BAMUIOBFYYNSKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN4O5/c1-2-3-4-8-24(33)30-20-7-5-6-18(13-20)22-14-27(37-31-22)15-23(26(29)35)32(17-27)25(34)16-36-21-11-9-19(28)10-12-21/h2-13,23H,14-17H2,1H3,(H2,29,35)(H,30,33).

What are the key properties of 7-[2-(4-chlorophenoxy)acetyl]-3-[3-(hexa-2,4-dienoylamino)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?

7-[2-(4-chlorophenoxy)acetyl]-3-[3-(hexa-2,4-dienoylamino)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide has a molecular weight of 522.99 g/mol, XLogP of 3.44, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-(4-chlorophenoxy)acetyl]-3-[3-(hexa-2,4-dienoylamino)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide is sourced from PubChem (CID 73319560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).