N-[3-(4-hydroxyphenyl)-1-[(6'-methylspiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)amino]-1-oxopropan-2-yl]benzamide

C37H30N2O5 — CID 118118910

About N-[3-(4-hydroxyphenyl)-1-[(6'-methylspiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)amino]-1-oxopropan-2-yl]benzamide

N-[3-(4-hydroxyphenyl)-1-[(6'-methylspiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)amino]-1-oxopropan-2-yl]benzamide (PubChem CID 118118910) has the molecular formula C37H30N2O5 and a molecular weight of 582.66 g/mol. Its IUPAC name is N-[3-(4-hydroxyphenyl)-1-[(6'-methylspiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)amino]-1-oxopropan-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[3-(4-hydroxyphenyl)-1-[(6'-methylspiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)amino]-1-oxopropan-2-yl]benzamide
• PubChem CID: 118118910
• Molecular Formula: C37H30N2O5
• Molecular Weight: 582.66 g/mol
• Exact Mass: 582.22
• IUPAC Name: N-[3-(4-hydroxyphenyl)-1-[(6'-methylspiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)amino]-1-oxopropan-2-yl]benzamide
• SMILES: Cc1ccc2c(c1)Oc1cc(NC(=O)C(Cc3ccc(O)cc3)NC(=O)c3ccccc3)ccc1C21OCc2ccccc21
• InChI: InChI=1S/C37H30N2O5/c1-23-11-17-30-33(19-23)44-34-21-27(14-18-31(34)37(30)29-10-6-5-9-26(29)22-43-37)38-36(42)32(20-24-12-15-28(40)16-13-24)39-35(41)25-7-3-2-4-8-25/h2-19,21,32,40H,20,22H2,1H3,(H,38,42)(H,39,41)
• InChIKey: CVHLVRKRGCQSFO-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 96.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.66
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-hydroxyphenyl)-1-[(6'-methylspiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)amino]-1-oxopropan-2-yl]benzamide?

The IUPAC name of N-[3-(4-hydroxyphenyl)-1-[(6'-methylspiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)amino]-1-oxopropan-2-yl]benzamide (CID 118118910) is N-[3-(4-hydroxyphenyl)-1-[(6'-methylspiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)amino]-1-oxopropan-2-yl]benzamide.

What is the SMILES notation for N-[3-(4-hydroxyphenyl)-1-[(6'-methylspiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)amino]-1-oxopropan-2-yl]benzamide?

The canonical SMILES for N-[3-(4-hydroxyphenyl)-1-[(6'-methylspiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)amino]-1-oxopropan-2-yl]benzamide is Cc1ccc2c(c1)Oc1cc(NC(=O)C(Cc3ccc(O)cc3)NC(=O)c3ccccc3)ccc1C21OCc2ccccc21.

What is the InChIKey of N-[3-(4-hydroxyphenyl)-1-[(6'-methylspiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)amino]-1-oxopropan-2-yl]benzamide?

The InChIKey is CVHLVRKRGCQSFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30N2O5/c1-23-11-17-30-33(19-23)44-34-21-27(14-18-31(34)37(30)29-10-6-5-9-26(29)22-43-37)38-36(42)32(20-24-12-15-28(40)16-13-24)39-35(41)25-7-3-2-4-8-25/h2-19,21,32,40H,20,22H2,1H3,(H,38,42)(H,39,41).

What are the key properties of N-[3-(4-hydroxyphenyl)-1-[(6'-methylspiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)amino]-1-oxopropan-2-yl]benzamide?

N-[3-(4-hydroxyphenyl)-1-[(6'-methylspiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)amino]-1-oxopropan-2-yl]benzamide has a molecular weight of 582.66 g/mol, XLogP of 6.61, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-hydroxyphenyl)-1-[(6'-methylspiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl)amino]-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 118118910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).