(2,5-dihydroxypyrrol-1-yl) 2-[4-(hydroxymethyl)-3-methoxyphenyl]quinoline-4-carboxylate

C22H18N2O6 — CID 136502946

IUPAC(2,5-dihydroxypyrrol-1-yl) 2-[4-(hydroxymethyl)-3-methoxyphenyl]quinoline-4-carboxylate
SMILESCOc1cc(-c2cc(C(=O)On3c(O)ccc3O)c3ccccc3n2)ccc1CO
InChIInChI=1S/C22H18N2O6/c1-29-19-10-13(6-7-14(19)12-25)18-11-16(15-4-2-3-5-17(15)23-18)22(28)30-24-20(26)8-9-21(24)27/h2-11,25-27H,12H2,1H3
InChIKeyVJOOLEBDMHXOCP-UHFFFAOYSA-N
MW406.39 g/mol
LogP2.88
Rot. Bonds5

About (2,5-dihydroxypyrrol-1-yl) 2-[4-(hydroxymethyl)-3-methoxyphenyl]quinoline-4-carboxylate

(2,5-dihydroxypyrrol-1-yl) 2-[4-(hydroxymethyl)-3-methoxyphenyl]quinoline-4-carboxylate (PubChem CID 136502946) has the molecular formula C22H18N2O6 and a molecular weight of 406.39 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 2-[4-(hydroxymethyl)-3-methoxyphenyl]quinoline-4-carboxylate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 2-[4-(hydroxymethyl)-3-methoxyphenyl]quinoline-4-carboxylate
PubChem CID136502946
Molecular FormulaC22H18N2O6
Molecular Weight406.39 g/mol
Exact Mass406.12
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 2-[4-(hydroxymethyl)-3-methoxyphenyl]quinoline-4-carboxylate
SMILESCOc1cc(-c2cc(C(=O)On3c(O)ccc3O)c3ccccc3n2)ccc1CO
InChIInChI=1S/C22H18N2O6/c1-29-19-10-13(6-7-14(19)12-25)18-11-16(15-4-2-3-5-17(15)23-18)22(28)30-24-20(26)8-9-21(24)27/h2-11,25-27H,12H2,1H3
InChIKeyVJOOLEBDMHXOCP-UHFFFAOYSA-N
XLogP2.88
TPSA114.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

naphthalen-1-ylmethyl 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
CID 3310095
(2,5-dihydroxypyrrol-1-yl) 3-[2-[[2-(3,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]ethoxy]propanoate
CID 91288023
(2,6-dichlorophenyl)methyl 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate
CID 2434662
(2-methoxy-5-methylphenyl)methyl 2-phenylquinoline-4-carboxylate
CID 7603582
benzyl 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
CID 2366983
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate
CID 16530903
(1,3-dioxoisoindol-2-yl)methyl 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 3995966
2-methoxyethyl 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
CID 32773013
(2-methoxyphenyl) 2-phenylquinoline-4-carboxylate
CID 1128700
[(2R)-1-amino-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate
CID 7417732
(5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate
CID 8820337
2-(3,4-dimethoxyphenyl)-N-naphthalen-1-ylquinoline-4-carboxamide
CID 3253298

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-[4-(hydroxymethyl)-3-methoxyphenyl]quinoline-4-carboxylate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-[4-(hydroxymethyl)-3-methoxyphenyl]quinoline-4-carboxylate (CID 136502946) is (2,5-dihydroxypyrrol-1-yl) 2-[4-(hydroxymethyl)-3-methoxyphenyl]quinoline-4-carboxylate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 2-[4-(hydroxymethyl)-3-methoxyphenyl]quinoline-4-carboxylate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 2-[4-(hydroxymethyl)-3-methoxyphenyl]quinoline-4-carboxylate is COc1cc(-c2cc(C(=O)On3c(O)ccc3O)c3ccccc3n2)ccc1CO.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 2-[4-(hydroxymethyl)-3-methoxyphenyl]quinoline-4-carboxylate?
The InChIKey is VJOOLEBDMHXOCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O6/c1-29-19-10-13(6-7-14(19)12-25)18-11-16(15-4-2-3-5-17(15)23-18)22(28)30-24-20(26)8-9-21(24)27/h2-11,25-27H,12H2,1H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 2-[4-(hydroxymethyl)-3-methoxyphenyl]quinoline-4-carboxylate?
(2,5-dihydroxypyrrol-1-yl) 2-[4-(hydroxymethyl)-3-methoxyphenyl]quinoline-4-carboxylate has a molecular weight of 406.39 g/mol, XLogP of 2.88, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 2-[4-(hydroxymethyl)-3-methoxyphenyl]quinoline-4-carboxylate is sourced from PubChem (CID 136502946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).