(9aS)-8-acetyl-N-[[4-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methyl]-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carboxamide

C35H28ClNO8 — CID 86627188

About (9aS)-8-acetyl-N-[[4-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methyl]-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carboxamide

(9aS)-8-acetyl-N-[[4-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methyl]-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carboxamide (PubChem CID 86627188) has the molecular formula C35H28ClNO8 and a molecular weight of 626.06 g/mol. Its IUPAC name is (9aS)-8-acetyl-N-[[4-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methyl]-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carboxamide.

Molecular Properties

• Compound Name: (9aS)-8-acetyl-N-[[4-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methyl]-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carboxamide
• PubChem CID: 86627188
• Molecular Formula: C35H28ClNO8
• Molecular Weight: 626.06 g/mol
• Exact Mass: 625.15
• IUPAC Name: (9aS)-8-acetyl-N-[[4-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methyl]-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carboxamide
• SMILES: COc1cc(O)c2c(c1C(=O)NCc1ccc(OCc3ccc(Cl)cc3)c3ccccc13)OC1=CC(O)=C(C(C)=O)C(=O)[C@]12C
• InChI: InChI=1S/C35H28ClNO8/c1-18(38)29-24(39)15-28-35(2,33(29)41)31-25(40)14-27(43-3)30(32(31)45-28)34(42)37-16-20-10-13-26(23-7-5-4-6-22(20)23)44-17-19-8-11-21(36)12-9-19/h4-15,39-40H,16-17H2,1-3H3,(H,37,42)/t35-/m1/s1
• InChIKey: OFEFMYYQRYZAEN-PGUFJCEWSA-N
• XLogP: 6.23
• TPSA: 131.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.06
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (9aS)-8-acetyl-N-[[4-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methyl]-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carboxamide?

The IUPAC name of (9aS)-8-acetyl-N-[[4-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methyl]-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carboxamide (CID 86627188) is (9aS)-8-acetyl-N-[[4-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methyl]-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carboxamide.

What is the SMILES notation for (9aS)-8-acetyl-N-[[4-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methyl]-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carboxamide?

The canonical SMILES for (9aS)-8-acetyl-N-[[4-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methyl]-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carboxamide is COc1cc(O)c2c(c1C(=O)NCc1ccc(OCc3ccc(Cl)cc3)c3ccccc13)OC1=CC(O)=C(C(C)=O)C(=O)[C@]12C.

What is the InChIKey of (9aS)-8-acetyl-N-[[4-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methyl]-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carboxamide?

The InChIKey is OFEFMYYQRYZAEN-PGUFJCEWSA-N. The full InChI is InChI=1S/C35H28ClNO8/c1-18(38)29-24(39)15-28-35(2,33(29)41)31-25(40)14-27(43-3)30(32(31)45-28)34(42)37-16-20-10-13-26(23-7-5-4-6-22(20)23)44-17-19-8-11-21(36)12-9-19/h4-15,39-40H,16-17H2,1-3H3,(H,37,42)/t35-/m1/s1.

What are the key properties of (9aS)-8-acetyl-N-[[4-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methyl]-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carboxamide?

(9aS)-8-acetyl-N-[[4-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methyl]-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carboxamide has a molecular weight of 626.06 g/mol, XLogP of 6.23, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (9aS)-8-acetyl-N-[[4-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methyl]-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carboxamide is sourced from PubChem (CID 86627188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).