5-[4-(1H-benzimidazol-2-yl)-2-ethoxyphenoxy]-4-chloro-2-(4-methylphenyl)pyridazin-3-one

C26H21ClN4O3 — CID 168555174

IUPAC5-[4-(1H-benzimidazol-2-yl)-2-ethoxyphenoxy]-4-chloro-2-(4-methylphenyl)pyridazin-3-one
SMILESCCOc1cc(-c2nc3ccccc3[nH]2)ccc1Oc1cnn(-c2ccc(C)cc2)c(=O)c1Cl
InChIInChI=1S/C26H21ClN4O3/c1-3-33-22-14-17(25-29-19-6-4-5-7-20(19)30-25)10-13-21(22)34-23-15-28-31(26(32)24(23)27)18-11-8-16(2)9-12-18/h4-15H,3H2,1-2H3,(H,29,30)
InChIKeySRXPVNMCPZDURQ-UHFFFAOYSA-N
MW472.93 g/mol
LogP5.93
Rot. Bonds6

About 5-[4-(1H-benzimidazol-2-yl)-2-ethoxyphenoxy]-4-chloro-2-(4-methylphenyl)pyridazin-3-one

5-[4-(1H-benzimidazol-2-yl)-2-ethoxyphenoxy]-4-chloro-2-(4-methylphenyl)pyridazin-3-one (PubChem CID 168555174) has the molecular formula C26H21ClN4O3 and a molecular weight of 472.93 g/mol. Its IUPAC name is 5-[4-(1H-benzimidazol-2-yl)-2-ethoxyphenoxy]-4-chloro-2-(4-methylphenyl)pyridazin-3-one.

Molecular Properties

Compound Name5-[4-(1H-benzimidazol-2-yl)-2-ethoxyphenoxy]-4-chloro-2-(4-methylphenyl)pyridazin-3-one
PubChem CID168555174
Molecular FormulaC26H21ClN4O3
Molecular Weight472.93 g/mol
Exact Mass472.13
IUPAC Name5-[4-(1H-benzimidazol-2-yl)-2-ethoxyphenoxy]-4-chloro-2-(4-methylphenyl)pyridazin-3-one
SMILESCCOc1cc(-c2nc3ccccc3[nH]2)ccc1Oc1cnn(-c2ccc(C)cc2)c(=O)c1Cl
InChIInChI=1S/C26H21ClN4O3/c1-3-33-22-14-17(25-29-19-6-4-5-7-20(19)30-25)10-13-21(22)34-23-15-28-31(26(32)24(23)27)18-11-8-16(2)9-12-18/h4-15H,3H2,1-2H3,(H,29,30)
InChIKeySRXPVNMCPZDURQ-UHFFFAOYSA-N
XLogP5.93
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.93
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-4-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)oxy-3-ethoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407171
[4-(1H-benzimidazol-2-yl)-2-ethoxyphenyl] 3-methylbenzoate
CID 168554799
2-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-1H-benzimidazole
CID 19224191
2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1H-benzimidazole
CID 19224198
2-(3-chloro-4-pentoxyphenyl)-1H-benzimidazole
CID 168553650
2-(4-ethoxy-3-prop-2-enylphenyl)-1H-benzimidazole
CID 168554555
4-bromo-5-ethoxy-2-(4-methylphenyl)pyridazin-3-one
CID 1487499
2-(4-methoxy-3-propoxyphenyl)-1H-benzimidazole
CID 110539403
2-(4-ethoxy-3-methylphenyl)-3H-quinazolin-4-one
CID 168551046
5-chloro-4-[(3,4-diethoxyphenyl)methoxy]-2-(4-methylphenyl)pyridazin-3-one
CID 45382319
2-amino-4-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)oxy-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407170
2-(4-methyl-3-propoxyphenyl)-1H-benzimidazole
CID 168553903

Frequently Asked Questions

What is the IUPAC name of 5-[4-(1H-benzimidazol-2-yl)-2-ethoxyphenoxy]-4-chloro-2-(4-methylphenyl)pyridazin-3-one?
The IUPAC name of 5-[4-(1H-benzimidazol-2-yl)-2-ethoxyphenoxy]-4-chloro-2-(4-methylphenyl)pyridazin-3-one (CID 168555174) is 5-[4-(1H-benzimidazol-2-yl)-2-ethoxyphenoxy]-4-chloro-2-(4-methylphenyl)pyridazin-3-one.
What is the SMILES notation for 5-[4-(1H-benzimidazol-2-yl)-2-ethoxyphenoxy]-4-chloro-2-(4-methylphenyl)pyridazin-3-one?
The canonical SMILES for 5-[4-(1H-benzimidazol-2-yl)-2-ethoxyphenoxy]-4-chloro-2-(4-methylphenyl)pyridazin-3-one is CCOc1cc(-c2nc3ccccc3[nH]2)ccc1Oc1cnn(-c2ccc(C)cc2)c(=O)c1Cl.
What is the InChIKey of 5-[4-(1H-benzimidazol-2-yl)-2-ethoxyphenoxy]-4-chloro-2-(4-methylphenyl)pyridazin-3-one?
The InChIKey is SRXPVNMCPZDURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN4O3/c1-3-33-22-14-17(25-29-19-6-4-5-7-20(19)30-25)10-13-21(22)34-23-15-28-31(26(32)24(23)27)18-11-8-16(2)9-12-18/h4-15H,3H2,1-2H3,(H,29,30).
What are the key properties of 5-[4-(1H-benzimidazol-2-yl)-2-ethoxyphenoxy]-4-chloro-2-(4-methylphenyl)pyridazin-3-one?
5-[4-(1H-benzimidazol-2-yl)-2-ethoxyphenoxy]-4-chloro-2-(4-methylphenyl)pyridazin-3-one has a molecular weight of 472.93 g/mol, XLogP of 5.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1H-benzimidazol-2-yl)-2-ethoxyphenoxy]-4-chloro-2-(4-methylphenyl)pyridazin-3-one is sourced from PubChem (CID 168555174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).