2'-anilino-6'-[cyclohexyl(ethyl)amino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one

C35H34N2O3 — CID 15176949

About 2'-anilino-6'-[cyclohexyl(ethyl)amino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one

2'-anilino-6'-[cyclohexyl(ethyl)amino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 15176949) has the molecular formula C35H34N2O3 and a molecular weight of 530.67 g/mol. Its IUPAC name is 2'-anilino-6'-[cyclohexyl(ethyl)amino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

• Compound Name: 2'-anilino-6'-[cyclohexyl(ethyl)amino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
• PubChem CID: 15176949
• Molecular Formula: C35H34N2O3
• Molecular Weight: 530.67 g/mol
• Exact Mass: 530.26
• IUPAC Name: 2'-anilino-6'-[cyclohexyl(ethyl)amino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
• SMILES: CCN(c1ccc2c(c1)Oc1cc(C)c(Nc3ccccc3)cc1C21OC(=O)c2ccccc21)C1CCCCC1
• InChI: InChI=1S/C35H34N2O3/c1-3-37(25-14-8-5-9-15-25)26-18-19-29-33(21-26)39-32-20-23(2)31(36-24-12-6-4-7-13-24)22-30(32)35(29)28-17-11-10-16-27(28)34(38)40-35/h4,6-7,10-13,16-22,25,36H,3,5,8-9,14-15H2,1-2H3
• InChIKey: SDSNHMLIEWQOPD-UHFFFAOYSA-N
• XLogP: 8.47
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.67
LogP ≤ 5	8.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2'-anilino-6'-[cyclohexyl(ethyl)amino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one?

The IUPAC name of 2'-anilino-6'-[cyclohexyl(ethyl)amino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one (CID 15176949) is 2'-anilino-6'-[cyclohexyl(ethyl)amino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one.

What is the SMILES notation for 2'-anilino-6'-[cyclohexyl(ethyl)amino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one?

The canonical SMILES for 2'-anilino-6'-[cyclohexyl(ethyl)amino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one is CCN(c1ccc2c(c1)Oc1cc(C)c(Nc3ccccc3)cc1C21OC(=O)c2ccccc21)C1CCCCC1.

What is the InChIKey of 2'-anilino-6'-[cyclohexyl(ethyl)amino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one?

The InChIKey is SDSNHMLIEWQOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N2O3/c1-3-37(25-14-8-5-9-15-25)26-18-19-29-33(21-26)39-32-20-23(2)31(36-24-12-6-4-7-13-24)22-30(32)35(29)28-17-11-10-16-27(28)34(38)40-35/h4,6-7,10-13,16-22,25,36H,3,5,8-9,14-15H2,1-2H3.

What are the key properties of 2'-anilino-6'-[cyclohexyl(ethyl)amino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one?

2'-anilino-6'-[cyclohexyl(ethyl)amino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 530.67 g/mol, XLogP of 8.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-anilino-6'-[cyclohexyl(ethyl)amino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 15176949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).