1-[2-[3-carboxy-6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-oxoquinolin-7-yl]oxyethyl]-6-[(3-chloro-2-fluorophenyl)methyl]-7-formyl-4-oxoquinoline-3-carboxylic acid

C42H34Cl2F2N2O9 — CID 88988779

IUPAC1-[2-[3-carboxy-6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-oxoquinolin-7-yl]oxyethyl]-6-[(3-chloro-2-fluorophenyl)methyl]-7-formyl-4-oxoquinoline-3-carboxylic acid
SMILESCC(C)[C@@H](CO)n1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3F)c(OCCn3cc(C(=O)O)c(=O)c4cc(Cc5cccc(Cl)c5F)c(C=O)cc43)cc21
InChIInChI=1S/C42H34Cl2F2N2O9/c1-21(2)35(20-50)48-18-30(42(55)56)40(52)28-14-25(12-23-6-4-8-32(44)38(23)46)36(16-34(28)48)57-10-9-47-17-29(41(53)54)39(51)27-13-24(26(19-49)15-33(27)47)11-22-5-3-7-31(43)37(22)45/h3-8,13-19,21,35,50H,9-12,20H2,1-2H3,(H,53,54)(H,55,56)/t35-/m1/s1
InChIKeyLHYILDKUZNMWAC-PGUFJCEWSA-N
MW819.64 g/mol
LogP7.56
Rot. Bonds14

About 1-[2-[3-carboxy-6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-oxoquinolin-7-yl]oxyethyl]-6-[(3-chloro-2-fluorophenyl)methyl]-7-formyl-4-oxoquinoline-3-carboxylic acid

1-[2-[3-carboxy-6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-oxoquinolin-7-yl]oxyethyl]-6-[(3-chloro-2-fluorophenyl)methyl]-7-formyl-4-oxoquinoline-3-carboxylic acid (PubChem CID 88988779) has the molecular formula C42H34Cl2F2N2O9 and a molecular weight of 819.64 g/mol. Its IUPAC name is 1-[2-[3-carboxy-6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-oxoquinolin-7-yl]oxyethyl]-6-[(3-chloro-2-fluorophenyl)methyl]-7-formyl-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[3-carboxy-6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-oxoquinolin-7-yl]oxyethyl]-6-[(3-chloro-2-fluorophenyl)methyl]-7-formyl-4-oxoquinoline-3-carboxylic acid
PubChem CID88988779
Molecular FormulaC42H34Cl2F2N2O9
Molecular Weight819.64 g/mol
Exact Mass818.16
IUPAC Name1-[2-[3-carboxy-6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-oxoquinolin-7-yl]oxyethyl]-6-[(3-chloro-2-fluorophenyl)methyl]-7-formyl-4-oxoquinoline-3-carboxylic acid
SMILESCC(C)[C@@H](CO)n1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3F)c(OCCn3cc(C(=O)O)c(=O)c4cc(Cc5cccc(Cl)c5F)c(C=O)cc43)cc21
InChIInChI=1S/C42H34Cl2F2N2O9/c1-21(2)35(20-50)48-18-30(42(55)56)40(52)28-14-25(12-23-6-4-8-32(44)38(23)46)36(16-34(28)48)57-10-9-47-17-29(41(53)54)39(51)27-13-24(26(19-49)15-33(27)47)11-22-5-3-7-31(43)37(22)45/h3-8,13-19,21,35,50H,9-12,20H2,1-2H3,(H,53,54)(H,55,56)/t35-/m1/s1
InChIKeyLHYILDKUZNMWAC-PGUFJCEWSA-N
XLogP7.56
TPSA165.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.64
LogP ≤ 57.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[2-[3-carboxy-6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-oxoquinolin-7-yl]oxyethyl]-6-[(3-chloro-2-fluorophenyl)methyl]-7-formyl-4-oxoquinoline-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-carboxy-6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-oxoquinolin-7-yl]oxyethyl]-6-[(3-chloro-2-fluorophenyl)methyl]-7-formyl-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-[2-[3-carboxy-6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-oxoquinolin-7-yl]oxyethyl]-6-[(3-chloro-2-fluorophenyl)methyl]-7-formyl-4-oxoquinoline-3-carboxylic acid (CID 88988779) is 1-[2-[3-carboxy-6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-oxoquinolin-7-yl]oxyethyl]-6-[(3-chloro-2-fluorophenyl)methyl]-7-formyl-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-[2-[3-carboxy-6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-oxoquinolin-7-yl]oxyethyl]-6-[(3-chloro-2-fluorophenyl)methyl]-7-formyl-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-[2-[3-carboxy-6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-oxoquinolin-7-yl]oxyethyl]-6-[(3-chloro-2-fluorophenyl)methyl]-7-formyl-4-oxoquinoline-3-carboxylic acid is CC(C)[C@@H](CO)n1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3F)c(OCCn3cc(C(=O)O)c(=O)c4cc(Cc5cccc(Cl)c5F)c(C=O)cc43)cc21.
What is the InChIKey of 1-[2-[3-carboxy-6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-oxoquinolin-7-yl]oxyethyl]-6-[(3-chloro-2-fluorophenyl)methyl]-7-formyl-4-oxoquinoline-3-carboxylic acid?
The InChIKey is LHYILDKUZNMWAC-PGUFJCEWSA-N. The full InChI is InChI=1S/C42H34Cl2F2N2O9/c1-21(2)35(20-50)48-18-30(42(55)56)40(52)28-14-25(12-23-6-4-8-32(44)38(23)46)36(16-34(28)48)57-10-9-47-17-29(41(53)54)39(51)27-13-24(26(19-49)15-33(27)47)11-22-5-3-7-31(43)37(22)45/h3-8,13-19,21,35,50H,9-12,20H2,1-2H3,(H,53,54)(H,55,56)/t35-/m1/s1.
What are the key properties of 1-[2-[3-carboxy-6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-oxoquinolin-7-yl]oxyethyl]-6-[(3-chloro-2-fluorophenyl)methyl]-7-formyl-4-oxoquinoline-3-carboxylic acid?
1-[2-[3-carboxy-6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-oxoquinolin-7-yl]oxyethyl]-6-[(3-chloro-2-fluorophenyl)methyl]-7-formyl-4-oxoquinoline-3-carboxylic acid has a molecular weight of 819.64 g/mol, XLogP of 7.56, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-carboxy-6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-oxoquinolin-7-yl]oxyethyl]-6-[(3-chloro-2-fluorophenyl)methyl]-7-formyl-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 88988779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).