7-[4-[2-[3,5-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-7-yl]oxyethyl]-3-methylpiperazin-1-yl]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid

C34H31F2N3O11 — CID 141343722

About 7-[4-[2-[3,5-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-7-yl]oxyethyl]-3-methylpiperazin-1-yl]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid

7-[4-[2-[3,5-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-7-yl]oxyethyl]-3-methylpiperazin-1-yl]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 141343722) has the molecular formula C34H31F2N3O11 and a molecular weight of 695.63 g/mol. Its IUPAC name is 7-[4-[2-[3,5-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-7-yl]oxyethyl]-3-methylpiperazin-1-yl]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[4-[2-[3,5-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-7-yl]oxyethyl]-3-methylpiperazin-1-yl]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 141343722
• Molecular Formula: C34H31F2N3O11
• Molecular Weight: 695.63 g/mol
• Exact Mass: 695.19
• IUPAC Name: 7-[4-[2-[3,5-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-7-yl]oxyethyl]-3-methylpiperazin-1-yl]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
• SMILES: CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CCOc4cc(O)c5c(=O)c(O)c(-c6cc(O)c(O)c(O)c6)oc5c4)C(C)C3)c(F)c21
• InChI: InChI=1S/C34H31F2N3O11/c1-3-37-14-19(34(47)48)29(43)18-12-20(35)28(26(36)27(18)37)39-5-4-38(15(2)13-39)6-7-49-17-10-21(40)25-24(11-17)50-33(32(46)31(25)45)16-8-22(41)30(44)23(42)9-16/h8-12,14-15,40-42,44,46H,3-7,13H2,1-2H3,(H,47,48)
• InChIKey: JQGKLVFSBVOFJI-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 206.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	695.63
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[4-[2-[3,5-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-7-yl]oxyethyl]-3-methylpiperazin-1-yl]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 7-[4-[2-[3,5-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-7-yl]oxyethyl]-3-methylpiperazin-1-yl]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid (CID 141343722) is 7-[4-[2-[3,5-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-7-yl]oxyethyl]-3-methylpiperazin-1-yl]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 7-[4-[2-[3,5-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-7-yl]oxyethyl]-3-methylpiperazin-1-yl]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 7-[4-[2-[3,5-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-7-yl]oxyethyl]-3-methylpiperazin-1-yl]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid is CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CCOc4cc(O)c5c(=O)c(O)c(-c6cc(O)c(O)c(O)c6)oc5c4)C(C)C3)c(F)c21.

What is the InChIKey of 7-[4-[2-[3,5-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-7-yl]oxyethyl]-3-methylpiperazin-1-yl]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?

The InChIKey is JQGKLVFSBVOFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31F2N3O11/c1-3-37-14-19(34(47)48)29(43)18-12-20(35)28(26(36)27(18)37)39-5-4-38(15(2)13-39)6-7-49-17-10-21(40)25-24(11-17)50-33(32(46)31(25)45)16-8-22(41)30(44)23(42)9-16/h8-12,14-15,40-42,44,46H,3-7,13H2,1-2H3,(H,47,48).

What are the key properties of 7-[4-[2-[3,5-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-7-yl]oxyethyl]-3-methylpiperazin-1-yl]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?

7-[4-[2-[3,5-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-7-yl]oxyethyl]-3-methylpiperazin-1-yl]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 695.63 g/mol, XLogP of 3.89, 8 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[2-[3,5-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-7-yl]oxyethyl]-3-methylpiperazin-1-yl]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 141343722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).