(E)-1-[6-[2-(dimethylamino)propoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-(4-methoxyphenyl)prop-2-en-1-one;oxalic acid

C27H31NO10 — CID 20838258

About (E)-1-[6-[2-(dimethylamino)propoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-(4-methoxyphenyl)prop-2-en-1-one;oxalic acid

(E)-1-[6-[2-(dimethylamino)propoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-(4-methoxyphenyl)prop-2-en-1-one;oxalic acid (PubChem CID 20838258) has the molecular formula C27H31NO10 and a molecular weight of 529.54 g/mol. Its IUPAC name is (E)-1-[6-[2-(dimethylamino)propoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-(4-methoxyphenyl)prop-2-en-1-one;oxalic acid.

Molecular Properties

• Compound Name: (E)-1-[6-[2-(dimethylamino)propoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-(4-methoxyphenyl)prop-2-en-1-one;oxalic acid
• PubChem CID: 20838258
• Molecular Formula: C27H31NO10
• Molecular Weight: 529.54 g/mol
• Exact Mass: 529.19
• IUPAC Name: (E)-1-[6-[2-(dimethylamino)propoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-(4-methoxyphenyl)prop-2-en-1-one;oxalic acid
• SMILES: COc1ccc(/C=C/C(=O)c2c(OCC(C)N(C)C)c(OC)c3occc3c2OC)cc1.O=C(O)C(=O)O
• InChI: InChI=1S/C25H29NO6.C2H2O4/c1-16(26(2)3)15-32-24-21(20(27)12-9-17-7-10-18(28-4)11-8-17)22(29-5)19-13-14-31-23(19)25(24)30-6;3-1(4)2(5)6/h7-14,16H,15H2,1-6H3;(H,3,4)(H,5,6)/b12-9+
• InChIKey: BJAPDHWDYPQEAD-NBYYMMLRSA-N
• XLogP: 3.84
• TPSA: 144.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.54
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-[6-[2-(dimethylamino)propoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-(4-methoxyphenyl)prop-2-en-1-one;oxalic acid?

The IUPAC name of (E)-1-[6-[2-(dimethylamino)propoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-(4-methoxyphenyl)prop-2-en-1-one;oxalic acid (CID 20838258) is (E)-1-[6-[2-(dimethylamino)propoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-(4-methoxyphenyl)prop-2-en-1-one;oxalic acid.

What is the SMILES notation for (E)-1-[6-[2-(dimethylamino)propoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-(4-methoxyphenyl)prop-2-en-1-one;oxalic acid?

The canonical SMILES for (E)-1-[6-[2-(dimethylamino)propoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-(4-methoxyphenyl)prop-2-en-1-one;oxalic acid is COc1ccc(/C=C/C(=O)c2c(OCC(C)N(C)C)c(OC)c3occc3c2OC)cc1.O=C(O)C(=O)O.

What is the InChIKey of (E)-1-[6-[2-(dimethylamino)propoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-(4-methoxyphenyl)prop-2-en-1-one;oxalic acid?

The InChIKey is BJAPDHWDYPQEAD-NBYYMMLRSA-N. The full InChI is InChI=1S/C25H29NO6.C2H2O4/c1-16(26(2)3)15-32-24-21(20(27)12-9-17-7-10-18(28-4)11-8-17)22(29-5)19-13-14-31-23(19)25(24)30-6;3-1(4)2(5)6/h7-14,16H,15H2,1-6H3;(H,3,4)(H,5,6)/b12-9+;.

What are the key properties of (E)-1-[6-[2-(dimethylamino)propoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-(4-methoxyphenyl)prop-2-en-1-one;oxalic acid?

(E)-1-[6-[2-(dimethylamino)propoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-(4-methoxyphenyl)prop-2-en-1-one;oxalic acid has a molecular weight of 529.54 g/mol, XLogP of 3.84, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[6-[2-(dimethylamino)propoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-(4-methoxyphenyl)prop-2-en-1-one;oxalic acid is sourced from PubChem (CID 20838258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).