2'-[4-chloro-5-(dipentylamino)-2-methylanilino]spiro[2-benzofuran-3,9'-xanthene]-1-one

C37H39ClN2O3 — CID 140880562

About 2'-[4-chloro-5-(dipentylamino)-2-methylanilino]spiro[2-benzofuran-3,9'-xanthene]-1-one

2'-[4-chloro-5-(dipentylamino)-2-methylanilino]spiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 140880562) has the molecular formula C37H39ClN2O3 and a molecular weight of 595.18 g/mol. Its IUPAC name is 2'-[4-chloro-5-(dipentylamino)-2-methylanilino]spiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

• Compound Name: 2'-[4-chloro-5-(dipentylamino)-2-methylanilino]spiro[2-benzofuran-3,9'-xanthene]-1-one
• PubChem CID: 140880562
• Molecular Formula: C37H39ClN2O3
• Molecular Weight: 595.18 g/mol
• Exact Mass: 594.26
• IUPAC Name: 2'-[4-chloro-5-(dipentylamino)-2-methylanilino]spiro[2-benzofuran-3,9'-xanthene]-1-one
• SMILES: CCCCCN(CCCCC)c1cc(Nc2ccc3c(c2)C2(OC(=O)c4ccccc42)c2ccccc2O3)c(C)cc1Cl
• InChI: InChI=1S/C37H39ClN2O3/c1-4-6-12-20-40(21-13-7-5-2)33-24-32(25(3)22-31(33)38)39-26-18-19-35-30(23-26)37(29-16-10-11-17-34(29)42-35)28-15-9-8-14-27(28)36(41)43-37/h8-11,14-19,22-24,39H,4-7,12-13,20-21H2,1-3H3
• InChIKey: GWKAROPQQYMGQA-UHFFFAOYSA-N
• XLogP: 10.15
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.18
LogP ≤ 5	10.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2'-[4-chloro-5-(dipentylamino)-2-methylanilino]spiro[2-benzofuran-3,9'-xanthene]-1-one?

The IUPAC name of 2'-[4-chloro-5-(dipentylamino)-2-methylanilino]spiro[2-benzofuran-3,9'-xanthene]-1-one (CID 140880562) is 2'-[4-chloro-5-(dipentylamino)-2-methylanilino]spiro[2-benzofuran-3,9'-xanthene]-1-one.

What is the SMILES notation for 2'-[4-chloro-5-(dipentylamino)-2-methylanilino]spiro[2-benzofuran-3,9'-xanthene]-1-one?

The canonical SMILES for 2'-[4-chloro-5-(dipentylamino)-2-methylanilino]spiro[2-benzofuran-3,9'-xanthene]-1-one is CCCCCN(CCCCC)c1cc(Nc2ccc3c(c2)C2(OC(=O)c4ccccc42)c2ccccc2O3)c(C)cc1Cl.

What is the InChIKey of 2'-[4-chloro-5-(dipentylamino)-2-methylanilino]spiro[2-benzofuran-3,9'-xanthene]-1-one?

The InChIKey is GWKAROPQQYMGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39ClN2O3/c1-4-6-12-20-40(21-13-7-5-2)33-24-32(25(3)22-31(33)38)39-26-18-19-35-30(23-26)37(29-16-10-11-17-34(29)42-35)28-15-9-8-14-27(28)36(41)43-37/h8-11,14-19,22-24,39H,4-7,12-13,20-21H2,1-3H3.

What are the key properties of 2'-[4-chloro-5-(dipentylamino)-2-methylanilino]spiro[2-benzofuran-3,9'-xanthene]-1-one?

2'-[4-chloro-5-(dipentylamino)-2-methylanilino]spiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 595.18 g/mol, XLogP of 10.15, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-[4-chloro-5-(dipentylamino)-2-methylanilino]spiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 140880562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).