2-[8-[(2S)-2,3-dihydroxypropoxy]-6,6-dimethyl-11-oxonaphtho[2,3-b][1]benzofuran-3-yl]oxy-N-phenylacetamide

C29H27NO7 — CID 121231527

About 2-[8-[(2S)-2,3-dihydroxypropoxy]-6,6-dimethyl-11-oxonaphtho[2,3-b][1]benzofuran-3-yl]oxy-N-phenylacetamide

2-[8-[(2S)-2,3-dihydroxypropoxy]-6,6-dimethyl-11-oxonaphtho[2,3-b][1]benzofuran-3-yl]oxy-N-phenylacetamide (PubChem CID 121231527) has the molecular formula C29H27NO7 and a molecular weight of 501.54 g/mol. Its IUPAC name is 2-[8-[(2S)-2,3-dihydroxypropoxy]-6,6-dimethyl-11-oxonaphtho[2,3-b][1]benzofuran-3-yl]oxy-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[8-[(2S)-2,3-dihydroxypropoxy]-6,6-dimethyl-11-oxonaphtho[2,3-b][1]benzofuran-3-yl]oxy-N-phenylacetamide
• PubChem CID: 121231527
• Molecular Formula: C29H27NO7
• Molecular Weight: 501.54 g/mol
• Exact Mass: 501.18
• IUPAC Name: 2-[8-[(2S)-2,3-dihydroxypropoxy]-6,6-dimethyl-11-oxonaphtho[2,3-b][1]benzofuran-3-yl]oxy-N-phenylacetamide
• SMILES: CC1(C)c2cc(OC[C@@H](O)CO)ccc2C(=O)c2c1oc1cc(OCC(=O)Nc3ccccc3)ccc21
• InChI: InChI=1S/C29H27NO7/c1-29(2)23-12-19(35-15-18(32)14-31)8-10-21(23)27(34)26-22-11-9-20(13-24(22)37-28(26)29)36-16-25(33)30-17-6-4-3-5-7-17/h3-13,18,31-32H,14-16H2,1-2H3,(H,30,33)/t18-/m0/s1
• InChIKey: PGKJCBBNMFESHM-SFHVURJKSA-N
• XLogP: 4.05
• TPSA: 118.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.54
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[8-[(2S)-2,3-dihydroxypropoxy]-6,6-dimethyl-11-oxonaphtho[2,3-b][1]benzofuran-3-yl]oxy-N-phenylacetamide?

The IUPAC name of 2-[8-[(2S)-2,3-dihydroxypropoxy]-6,6-dimethyl-11-oxonaphtho[2,3-b][1]benzofuran-3-yl]oxy-N-phenylacetamide (CID 121231527) is 2-[8-[(2S)-2,3-dihydroxypropoxy]-6,6-dimethyl-11-oxonaphtho[2,3-b][1]benzofuran-3-yl]oxy-N-phenylacetamide.

What is the SMILES notation for 2-[8-[(2S)-2,3-dihydroxypropoxy]-6,6-dimethyl-11-oxonaphtho[2,3-b][1]benzofuran-3-yl]oxy-N-phenylacetamide?

The canonical SMILES for 2-[8-[(2S)-2,3-dihydroxypropoxy]-6,6-dimethyl-11-oxonaphtho[2,3-b][1]benzofuran-3-yl]oxy-N-phenylacetamide is CC1(C)c2cc(OC[C@@H](O)CO)ccc2C(=O)c2c1oc1cc(OCC(=O)Nc3ccccc3)ccc21.

What is the InChIKey of 2-[8-[(2S)-2,3-dihydroxypropoxy]-6,6-dimethyl-11-oxonaphtho[2,3-b][1]benzofuran-3-yl]oxy-N-phenylacetamide?

The InChIKey is PGKJCBBNMFESHM-SFHVURJKSA-N. The full InChI is InChI=1S/C29H27NO7/c1-29(2)23-12-19(35-15-18(32)14-31)8-10-21(23)27(34)26-22-11-9-20(13-24(22)37-28(26)29)36-16-25(33)30-17-6-4-3-5-7-17/h3-13,18,31-32H,14-16H2,1-2H3,(H,30,33)/t18-/m0/s1.

What are the key properties of 2-[8-[(2S)-2,3-dihydroxypropoxy]-6,6-dimethyl-11-oxonaphtho[2,3-b][1]benzofuran-3-yl]oxy-N-phenylacetamide?

2-[8-[(2S)-2,3-dihydroxypropoxy]-6,6-dimethyl-11-oxonaphtho[2,3-b][1]benzofuran-3-yl]oxy-N-phenylacetamide has a molecular weight of 501.54 g/mol, XLogP of 4.05, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-[(2S)-2,3-dihydroxypropoxy]-6,6-dimethyl-11-oxonaphtho[2,3-b][1]benzofuran-3-yl]oxy-N-phenylacetamide is sourced from PubChem (CID 121231527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).