2-[[2-[(2-chlorophenyl)methyl]-5-hydroxy-6-(4-hydroxyphenyl)-3-oxopyridazine-4-carbonyl]amino]acetic acid

C20H16ClN3O6 — CID 135914602

IUPAC2-[[2-[(2-chlorophenyl)methyl]-5-hydroxy-6-(4-hydroxyphenyl)-3-oxopyridazine-4-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)c(-c2ccc(O)cc2)nn(Cc2ccccc2Cl)c1=O
InChIInChI=1S/C20H16ClN3O6/c21-14-4-2-1-3-12(14)10-24-20(30)16(19(29)22-9-15(26)27)18(28)17(23-24)11-5-7-13(25)8-6-11/h1-8,25,28H,9-10H2,(H,22,29)(H,26,27)
InChIKeyJCDNZELEXVAJBB-UHFFFAOYSA-N
MW429.82 g/mol
LogP1.84
Rot. Bonds6

About 2-[[2-[(2-chlorophenyl)methyl]-5-hydroxy-6-(4-hydroxyphenyl)-3-oxopyridazine-4-carbonyl]amino]acetic acid

2-[[2-[(2-chlorophenyl)methyl]-5-hydroxy-6-(4-hydroxyphenyl)-3-oxopyridazine-4-carbonyl]amino]acetic acid (PubChem CID 135914602) has the molecular formula C20H16ClN3O6 and a molecular weight of 429.82 g/mol. Its IUPAC name is 2-[[2-[(2-chlorophenyl)methyl]-5-hydroxy-6-(4-hydroxyphenyl)-3-oxopyridazine-4-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[(2-chlorophenyl)methyl]-5-hydroxy-6-(4-hydroxyphenyl)-3-oxopyridazine-4-carbonyl]amino]acetic acid
PubChem CID135914602
Molecular FormulaC20H16ClN3O6
Molecular Weight429.82 g/mol
Exact Mass429.07
IUPAC Name2-[[2-[(2-chlorophenyl)methyl]-5-hydroxy-6-(4-hydroxyphenyl)-3-oxopyridazine-4-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)c(-c2ccc(O)cc2)nn(Cc2ccccc2Cl)c1=O
InChIInChI=1S/C20H16ClN3O6/c21-14-4-2-1-3-12(14)10-24-20(30)16(19(29)22-9-15(26)27)18(28)17(23-24)11-5-7-13(25)8-6-11/h1-8,25,28H,9-10H2,(H,22,29)(H,26,27)
InChIKeyJCDNZELEXVAJBB-UHFFFAOYSA-N
XLogP1.84
TPSA141.75 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.82
LogP ≤ 51.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[(2-chlorophenyl)methyl]-5-hydroxy-6-(4-hydroxyphenyl)-3-oxopyridazine-4-carbonyl]amino]acetic acid with MolForge

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Related Compounds

2-[[6-(4-chlorophenyl)-2-[(2-chlorophenyl)methyl]-5-hydroxy-3-oxopyridazine-4-carbonyl]amino]acetic acid
CID 54739149
2-[[2-[(2-chlorophenyl)methyl]-6-(3,5-difluorophenyl)-5-hydroxy-3-oxopyridazine-4-carbonyl]amino]acetic acid
CID 54739138
2-[[6-(4-chlorophenyl)-5-hydroxy-3-oxo-2-[(4-phenylphenyl)methyl]pyridazine-4-carbonyl]amino]acetic acid
CID 54739155
2-[[2-[(4-tert-butylphenyl)methyl]-6-(4-chlorophenyl)-5-hydroxy-3-oxopyridazine-4-carbonyl]amino]acetic acid
CID 54739156
2-[(2-benzyl-5-hydroxy-6-methyl-3-oxopyridazine-4-carbonyl)amino]acetic acid
CID 54749146
ethyl 2-[(2-chlorophenyl)methyl]-5-hydroxy-6-(4-methoxyphenyl)-3-oxopyridazine-4-carboxylate
CID 68812088
2-[[1-[(2-chlorophenyl)methyl]-2,4-dihydroxy-6-oxo-5-(pyridin-4-ylcarbamoyl)pyridine-3-carbonyl]amino]acetic acid
CID 58238073
2-[[1-[(2-chlorophenyl)methyl]-2-(2-chloro-6-phenylphenyl)-4-hydroxy-6-oxopyrimidine-5-carbonyl]amino]acetic acid
CID 135928889
2-[[1-[(2-chlorophenyl)methyl]-2-(2,6-dibromophenyl)-4-hydroxy-6-oxopyrimidine-5-carbonyl]amino]acetic acid
CID 135928891
(4-chlorophenyl)methanamine;2-[[1-[(2-chlorophenyl)methyl]-5-[(4-chlorophenyl)methylcarbamoyl]-4,6-dihydroxy-2-oxopyridine-3-carbonyl]amino]acetic acid
CID 67105909
2-[[1-benzyl-2-(2,6-dichlorophenyl)-4-hydroxy-6-oxopyrimidine-5-carbonyl]amino]acetic acid
CID 135928996
2-[[1-[(2-chlorophenyl)methyl]-5-[(2-chlorophenyl)methylcarbamoyl]-4,6-dihydroxy-2-oxopyridine-3-carbonyl]amino]acetate
CID 58237987

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-chlorophenyl)methyl]-5-hydroxy-6-(4-hydroxyphenyl)-3-oxopyridazine-4-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[2-[(2-chlorophenyl)methyl]-5-hydroxy-6-(4-hydroxyphenyl)-3-oxopyridazine-4-carbonyl]amino]acetic acid (CID 135914602) is 2-[[2-[(2-chlorophenyl)methyl]-5-hydroxy-6-(4-hydroxyphenyl)-3-oxopyridazine-4-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[(2-chlorophenyl)methyl]-5-hydroxy-6-(4-hydroxyphenyl)-3-oxopyridazine-4-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[(2-chlorophenyl)methyl]-5-hydroxy-6-(4-hydroxyphenyl)-3-oxopyridazine-4-carbonyl]amino]acetic acid is O=C(O)CNC(=O)c1c(O)c(-c2ccc(O)cc2)nn(Cc2ccccc2Cl)c1=O.
What is the InChIKey of 2-[[2-[(2-chlorophenyl)methyl]-5-hydroxy-6-(4-hydroxyphenyl)-3-oxopyridazine-4-carbonyl]amino]acetic acid?
The InChIKey is JCDNZELEXVAJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O6/c21-14-4-2-1-3-12(14)10-24-20(30)16(19(29)22-9-15(26)27)18(28)17(23-24)11-5-7-13(25)8-6-11/h1-8,25,28H,9-10H2,(H,22,29)(H,26,27).
What are the key properties of 2-[[2-[(2-chlorophenyl)methyl]-5-hydroxy-6-(4-hydroxyphenyl)-3-oxopyridazine-4-carbonyl]amino]acetic acid?
2-[[2-[(2-chlorophenyl)methyl]-5-hydroxy-6-(4-hydroxyphenyl)-3-oxopyridazine-4-carbonyl]amino]acetic acid has a molecular weight of 429.82 g/mol, XLogP of 1.84, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-chlorophenyl)methyl]-5-hydroxy-6-(4-hydroxyphenyl)-3-oxopyridazine-4-carbonyl]amino]acetic acid is sourced from PubChem (CID 135914602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).