2-[6-hydroxy-5-[(2-methoxyphenyl)iminomethyl]-3-sulfoquinolin-7-yl]oxyacetic acid

C19H16N2O8S — CID 137270372

IUPAC2-[6-hydroxy-5-[(2-methoxyphenyl)iminomethyl]-3-sulfoquinolin-7-yl]oxyacetic acid
SMILESCOc1ccccc1/N=C/c1c(O)c(OCC(=O)O)cc2ncc(S(=O)(=O)O)cc12
InChIInChI=1S/C19H16N2O8S/c1-28-16-5-3-2-4-14(16)21-9-13-12-6-11(30(25,26)27)8-20-15(12)7-17(19(13)24)29-10-18(22)23/h2-9,24H,10H2,1H3,(H,22,23)(H,25,26,27)/b21-9+
InChIKeyDMJUCMUGTSVNQR-ZVBGSRNCSA-N
MW432.41 g/mol
LogP2.41
Rot. Bonds7

About 2-[6-hydroxy-5-[(2-methoxyphenyl)iminomethyl]-3-sulfoquinolin-7-yl]oxyacetic acid

2-[6-hydroxy-5-[(2-methoxyphenyl)iminomethyl]-3-sulfoquinolin-7-yl]oxyacetic acid (PubChem CID 137270372) has the molecular formula C19H16N2O8S and a molecular weight of 432.41 g/mol. Its IUPAC name is 2-[6-hydroxy-5-[(2-methoxyphenyl)iminomethyl]-3-sulfoquinolin-7-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[6-hydroxy-5-[(2-methoxyphenyl)iminomethyl]-3-sulfoquinolin-7-yl]oxyacetic acid
PubChem CID137270372
Molecular FormulaC19H16N2O8S
Molecular Weight432.41 g/mol
Exact Mass432.06
IUPAC Name2-[6-hydroxy-5-[(2-methoxyphenyl)iminomethyl]-3-sulfoquinolin-7-yl]oxyacetic acid
SMILESCOc1ccccc1/N=C/c1c(O)c(OCC(=O)O)cc2ncc(S(=O)(=O)O)cc12
InChIInChI=1S/C19H16N2O8S/c1-28-16-5-3-2-4-14(16)21-9-13-12-6-11(30(25,26)27)8-20-15(12)7-17(19(13)24)29-10-18(22)23/h2-9,24H,10H2,1H3,(H,22,23)(H,25,26,27)/b21-9+
InChIKeyDMJUCMUGTSVNQR-ZVBGSRNCSA-N
XLogP2.41
TPSA155.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.41
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-hydroxy-5-[(2-methoxyphenyl)iminomethyl]-3-sulfoquinolin-7-yl]oxyacetic acid?
The IUPAC name of 2-[6-hydroxy-5-[(2-methoxyphenyl)iminomethyl]-3-sulfoquinolin-7-yl]oxyacetic acid (CID 137270372) is 2-[6-hydroxy-5-[(2-methoxyphenyl)iminomethyl]-3-sulfoquinolin-7-yl]oxyacetic acid.
What is the SMILES notation for 2-[6-hydroxy-5-[(2-methoxyphenyl)iminomethyl]-3-sulfoquinolin-7-yl]oxyacetic acid?
The canonical SMILES for 2-[6-hydroxy-5-[(2-methoxyphenyl)iminomethyl]-3-sulfoquinolin-7-yl]oxyacetic acid is COc1ccccc1/N=C/c1c(O)c(OCC(=O)O)cc2ncc(S(=O)(=O)O)cc12.
What is the InChIKey of 2-[6-hydroxy-5-[(2-methoxyphenyl)iminomethyl]-3-sulfoquinolin-7-yl]oxyacetic acid?
The InChIKey is DMJUCMUGTSVNQR-ZVBGSRNCSA-N. The full InChI is InChI=1S/C19H16N2O8S/c1-28-16-5-3-2-4-14(16)21-9-13-12-6-11(30(25,26)27)8-20-15(12)7-17(19(13)24)29-10-18(22)23/h2-9,24H,10H2,1H3,(H,22,23)(H,25,26,27)/b21-9+.
What are the key properties of 2-[6-hydroxy-5-[(2-methoxyphenyl)iminomethyl]-3-sulfoquinolin-7-yl]oxyacetic acid?
2-[6-hydroxy-5-[(2-methoxyphenyl)iminomethyl]-3-sulfoquinolin-7-yl]oxyacetic acid has a molecular weight of 432.41 g/mol, XLogP of 2.41, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-hydroxy-5-[(2-methoxyphenyl)iminomethyl]-3-sulfoquinolin-7-yl]oxyacetic acid is sourced from PubChem (CID 137270372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).