4-[5-[(1R)-1-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-oxo-3-piperidin-1-ylpropyl]furan-2-yl]benzoic acid

C34H29NO8 — CID 124875895

About 4-[5-[(1R)-1-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-oxo-3-piperidin-1-ylpropyl]furan-2-yl]benzoic acid

4-[5-[(1R)-1-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-oxo-3-piperidin-1-ylpropyl]furan-2-yl]benzoic acid (PubChem CID 124875895) has the molecular formula C34H29NO8 and a molecular weight of 579.61 g/mol. Its IUPAC name is 4-[5-[(1R)-1-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-oxo-3-piperidin-1-ylpropyl]furan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[5-[(1R)-1-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-oxo-3-piperidin-1-ylpropyl]furan-2-yl]benzoic acid
• PubChem CID: 124875895
• Molecular Formula: C34H29NO8
• Molecular Weight: 579.61 g/mol
• Exact Mass: 579.19
• IUPAC Name: 4-[5-[(1R)-1-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-oxo-3-piperidin-1-ylpropyl]furan-2-yl]benzoic acid
• SMILES: O=C(O)c1ccc(-c2ccc([C@H](CC(=O)N3CCCCC3)c3c(O)cc(O)c4c(=O)cc(-c5ccccc5)oc34)o2)cc1
• InChI: InChI=1S/C34H29NO8/c36-24-18-25(37)32-26(38)19-29(20-7-3-1-4-8-20)43-33(32)31(24)23(17-30(39)35-15-5-2-6-16-35)28-14-13-27(42-28)21-9-11-22(12-10-21)34(40)41/h1,3-4,7-14,18-19,23,36-37H,2,5-6,15-17H2,(H,40,41)/t23-/m0/s1
• InChIKey: DIVZQDOMDWCFRD-QHCPKHFHSA-N
• XLogP: 6.36
• TPSA: 141.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.61
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(1R)-1-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-oxo-3-piperidin-1-ylpropyl]furan-2-yl]benzoic acid?

The IUPAC name of 4-[5-[(1R)-1-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-oxo-3-piperidin-1-ylpropyl]furan-2-yl]benzoic acid (CID 124875895) is 4-[5-[(1R)-1-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-oxo-3-piperidin-1-ylpropyl]furan-2-yl]benzoic acid.

What is the SMILES notation for 4-[5-[(1R)-1-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-oxo-3-piperidin-1-ylpropyl]furan-2-yl]benzoic acid?

The canonical SMILES for 4-[5-[(1R)-1-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-oxo-3-piperidin-1-ylpropyl]furan-2-yl]benzoic acid is O=C(O)c1ccc(-c2ccc([C@H](CC(=O)N3CCCCC3)c3c(O)cc(O)c4c(=O)cc(-c5ccccc5)oc34)o2)cc1.

What is the InChIKey of 4-[5-[(1R)-1-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-oxo-3-piperidin-1-ylpropyl]furan-2-yl]benzoic acid?

The InChIKey is DIVZQDOMDWCFRD-QHCPKHFHSA-N. The full InChI is InChI=1S/C34H29NO8/c36-24-18-25(37)32-26(38)19-29(20-7-3-1-4-8-20)43-33(32)31(24)23(17-30(39)35-15-5-2-6-16-35)28-14-13-27(42-28)21-9-11-22(12-10-21)34(40)41/h1,3-4,7-14,18-19,23,36-37H,2,5-6,15-17H2,(H,40,41)/t23-/m0/s1.

What are the key properties of 4-[5-[(1R)-1-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-oxo-3-piperidin-1-ylpropyl]furan-2-yl]benzoic acid?

4-[5-[(1R)-1-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-oxo-3-piperidin-1-ylpropyl]furan-2-yl]benzoic acid has a molecular weight of 579.61 g/mol, XLogP of 6.36, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(1R)-1-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-oxo-3-piperidin-1-ylpropyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 124875895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).