methyl 3-(hydroxymethyl)-4-[2-[(4-methoxyphenyl)methyl]-6-methyl-3-oxopyridazin-4-yl]oxybenzoate

C22H22N2O6 — CID 138487716

IUPACmethyl 3-(hydroxymethyl)-4-[2-[(4-methoxyphenyl)methyl]-6-methyl-3-oxopyridazin-4-yl]oxybenzoate
SMILESCOC(=O)c1ccc(Oc2cc(C)nn(Cc3ccc(OC)cc3)c2=O)c(CO)c1
InChIInChI=1S/C22H22N2O6/c1-14-10-20(30-19-9-6-16(22(27)29-3)11-17(19)13-25)21(26)24(23-14)12-15-4-7-18(28-2)8-5-15/h4-11,25H,12-13H2,1-3H3
InChIKeyBBUROQRPYJZFDN-UHFFFAOYSA-N
MW410.43 g/mol
LogP2.68
Rot. Bonds7

About methyl 3-(hydroxymethyl)-4-[2-[(4-methoxyphenyl)methyl]-6-methyl-3-oxopyridazin-4-yl]oxybenzoate

methyl 3-(hydroxymethyl)-4-[2-[(4-methoxyphenyl)methyl]-6-methyl-3-oxopyridazin-4-yl]oxybenzoate (PubChem CID 138487716) has the molecular formula C22H22N2O6 and a molecular weight of 410.43 g/mol. Its IUPAC name is methyl 3-(hydroxymethyl)-4-[2-[(4-methoxyphenyl)methyl]-6-methyl-3-oxopyridazin-4-yl]oxybenzoate.

Molecular Properties

Compound Namemethyl 3-(hydroxymethyl)-4-[2-[(4-methoxyphenyl)methyl]-6-methyl-3-oxopyridazin-4-yl]oxybenzoate
PubChem CID138487716
Molecular FormulaC22H22N2O6
Molecular Weight410.43 g/mol
Exact Mass410.15
IUPAC Namemethyl 3-(hydroxymethyl)-4-[2-[(4-methoxyphenyl)methyl]-6-methyl-3-oxopyridazin-4-yl]oxybenzoate
SMILESCOC(=O)c1ccc(Oc2cc(C)nn(Cc3ccc(OC)cc3)c2=O)c(CO)c1
InChIInChI=1S/C22H22N2O6/c1-14-10-20(30-19-9-6-16(22(27)29-3)11-17(19)13-25)21(26)24(23-14)12-15-4-7-18(28-2)8-5-15/h4-11,25H,12-13H2,1-3H3
InChIKeyBBUROQRPYJZFDN-UHFFFAOYSA-N
XLogP2.68
TPSA99.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-(4-bromo-3-fluoro-2-methylphenoxy)-2-[(4-methoxyphenyl)methyl]-6-methylpyridazin-3-one
CID 138487517
4-(2,6-difluoro-4-iodophenoxy)-2-[(4-methoxyphenyl)methyl]-6-methylpyridazin-3-one
CID 138487436
methyl 6-chloro-2-[(4-methoxyphenyl)methyl]-3-oxopyridazine-4-carboxylate
CID 171648200
methyl 3-bromo-1-[(4-methoxyphenyl)methyl]indazole-6-carboxylate
CID 175654005
methyl 1-[(4-methoxyphenyl)methyl]indazole-5-carboxylate
CID 58244225
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(4-methoxyphenyl)benzamide
CID 48980527
methyl 1-[(4-methoxyphenyl)methyl]-2-methylbenzimidazole-5-carboxylate
CID 134360348
2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-amine
CID 23377749
N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
CID 99646890
[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 48981634
N-(2-benzyl-5-methylpyrazol-3-yl)-3-(4-methoxyphenyl)propanamide
CID 5300709
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]benzamide
CID 100584519

Frequently Asked Questions

What is the IUPAC name of methyl 3-(hydroxymethyl)-4-[2-[(4-methoxyphenyl)methyl]-6-methyl-3-oxopyridazin-4-yl]oxybenzoate?
The IUPAC name of methyl 3-(hydroxymethyl)-4-[2-[(4-methoxyphenyl)methyl]-6-methyl-3-oxopyridazin-4-yl]oxybenzoate (CID 138487716) is methyl 3-(hydroxymethyl)-4-[2-[(4-methoxyphenyl)methyl]-6-methyl-3-oxopyridazin-4-yl]oxybenzoate.
What is the SMILES notation for methyl 3-(hydroxymethyl)-4-[2-[(4-methoxyphenyl)methyl]-6-methyl-3-oxopyridazin-4-yl]oxybenzoate?
The canonical SMILES for methyl 3-(hydroxymethyl)-4-[2-[(4-methoxyphenyl)methyl]-6-methyl-3-oxopyridazin-4-yl]oxybenzoate is COC(=O)c1ccc(Oc2cc(C)nn(Cc3ccc(OC)cc3)c2=O)c(CO)c1.
What is the InChIKey of methyl 3-(hydroxymethyl)-4-[2-[(4-methoxyphenyl)methyl]-6-methyl-3-oxopyridazin-4-yl]oxybenzoate?
The InChIKey is BBUROQRPYJZFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O6/c1-14-10-20(30-19-9-6-16(22(27)29-3)11-17(19)13-25)21(26)24(23-14)12-15-4-7-18(28-2)8-5-15/h4-11,25H,12-13H2,1-3H3.
What are the key properties of methyl 3-(hydroxymethyl)-4-[2-[(4-methoxyphenyl)methyl]-6-methyl-3-oxopyridazin-4-yl]oxybenzoate?
methyl 3-(hydroxymethyl)-4-[2-[(4-methoxyphenyl)methyl]-6-methyl-3-oxopyridazin-4-yl]oxybenzoate has a molecular weight of 410.43 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(hydroxymethyl)-4-[2-[(4-methoxyphenyl)methyl]-6-methyl-3-oxopyridazin-4-yl]oxybenzoate is sourced from PubChem (CID 138487716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).