3-[2-[3-[3-(2-hydroxyethoxy)phenyl]-6-oxopyridazin-1-yl]ethyl]benzoic acid

C21H20N2O5 — CID 174769868

IUPAC3-[2-[3-[3-(2-hydroxyethoxy)phenyl]-6-oxopyridazin-1-yl]ethyl]benzoic acid
SMILESO=C(O)c1cccc(CCn2nc(-c3cccc(OCCO)c3)ccc2=O)c1
InChIInChI=1S/C21H20N2O5/c24-11-12-28-18-6-2-4-16(14-18)19-7-8-20(25)23(22-19)10-9-15-3-1-5-17(13-15)21(26)27/h1-8,13-14,24H,9-12H2,(H,26,27)
InChIKeyGMHZVDCUEQPSAD-UHFFFAOYSA-N
MW380.40 g/mol
LogP2.22
Rot. Bonds8

About 3-[2-[3-[3-(2-hydroxyethoxy)phenyl]-6-oxopyridazin-1-yl]ethyl]benzoic acid

3-[2-[3-[3-(2-hydroxyethoxy)phenyl]-6-oxopyridazin-1-yl]ethyl]benzoic acid (PubChem CID 174769868) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is 3-[2-[3-[3-(2-hydroxyethoxy)phenyl]-6-oxopyridazin-1-yl]ethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[3-[3-(2-hydroxyethoxy)phenyl]-6-oxopyridazin-1-yl]ethyl]benzoic acid
PubChem CID174769868
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Name3-[2-[3-[3-(2-hydroxyethoxy)phenyl]-6-oxopyridazin-1-yl]ethyl]benzoic acid
SMILESO=C(O)c1cccc(CCn2nc(-c3cccc(OCCO)c3)ccc2=O)c1
InChIInChI=1S/C21H20N2O5/c24-11-12-28-18-6-2-4-16(14-18)19-7-8-20(25)23(22-19)10-9-15-3-1-5-17(13-15)21(26)27/h1-8,13-14,24H,9-12H2,(H,26,27)
InChIKeyGMHZVDCUEQPSAD-UHFFFAOYSA-N
XLogP2.22
TPSA101.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-(3-methyl-6-oxopyridazin-1-yl)ethoxy]benzoic acid
CID 62923349
3-[[3-[3-[2-(2-aminobenzimidazol-1-yl)ethyl]phenyl]-6-oxopyridazin-1-yl]methyl]benzoic acid
CID 118600049
3-[[3-[5-(hydroxymethyl)-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoic acid
CID 90332883
3-[2-[3-[6-(difluoromethoxy)-4-methoxycyclohepta-1,3,6-trien-1-yl]-6-oxopyridazin-1-yl]ethyl]benzoic acid
CID 142985458
3-[2-[3-[6-(difluoromethoxy)-4-methoxycyclohepta-1,3,6-trien-1-yl]-6-oxopyridazin-1-yl]ethyl]benzoic acid;ethane
CID 142985457
lithium 3-[[3-[3-[2-(3-amino-5-methylpyrazol-1-yl)ethyl]phenyl]-6-oxopyridazin-1-yl]methyl]benzoate
CID 122445439
6-phenyl-2-(2-quinolin-6-ylethyl)pyridazin-3-one
CID 59843000
3-[[3-(1,3-thiazol-4-yl)phenoxy]methyl]benzoic acid
CID 83967624
3-[3-[2-(3,4-dimethoxyphenyl)ethoxy]phenyl]benzoic acid
CID 66858506
2-(3,3-dimethyl-2-oxobutyl)-6-(3-methoxyphenyl)pyridazin-3-one
CID 51044276
2-[3-[2-(3-oxo-5,6-diphenyl-1,2,4-triazin-2-yl)ethyl]phenoxy]acetic acid
CID 10094040
3-[2-(3,5-dioxo-1,2,4-triazolidin-4-yl)ethyl]benzoic acid
CID 107409486

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[3-(2-hydroxyethoxy)phenyl]-6-oxopyridazin-1-yl]ethyl]benzoic acid?
The IUPAC name of 3-[2-[3-[3-(2-hydroxyethoxy)phenyl]-6-oxopyridazin-1-yl]ethyl]benzoic acid (CID 174769868) is 3-[2-[3-[3-(2-hydroxyethoxy)phenyl]-6-oxopyridazin-1-yl]ethyl]benzoic acid.
What is the SMILES notation for 3-[2-[3-[3-(2-hydroxyethoxy)phenyl]-6-oxopyridazin-1-yl]ethyl]benzoic acid?
The canonical SMILES for 3-[2-[3-[3-(2-hydroxyethoxy)phenyl]-6-oxopyridazin-1-yl]ethyl]benzoic acid is O=C(O)c1cccc(CCn2nc(-c3cccc(OCCO)c3)ccc2=O)c1.
What is the InChIKey of 3-[2-[3-[3-(2-hydroxyethoxy)phenyl]-6-oxopyridazin-1-yl]ethyl]benzoic acid?
The InChIKey is GMHZVDCUEQPSAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5/c24-11-12-28-18-6-2-4-16(14-18)19-7-8-20(25)23(22-19)10-9-15-3-1-5-17(13-15)21(26)27/h1-8,13-14,24H,9-12H2,(H,26,27).
What are the key properties of 3-[2-[3-[3-(2-hydroxyethoxy)phenyl]-6-oxopyridazin-1-yl]ethyl]benzoic acid?
3-[2-[3-[3-(2-hydroxyethoxy)phenyl]-6-oxopyridazin-1-yl]ethyl]benzoic acid has a molecular weight of 380.40 g/mol, XLogP of 2.22, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[3-(2-hydroxyethoxy)phenyl]-6-oxopyridazin-1-yl]ethyl]benzoic acid is sourced from PubChem (CID 174769868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).