[4-[2-[2-chloro-4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]ethyl]phenyl] 2,2-dimethylpropanoate

C23H25ClN2O4 — CID 59706599

IUPAC[4-[2-[2-chloro-4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]ethyl]phenyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1ccc(CCOc2ccc(C3=NNC(=O)CC3)cc2Cl)cc1
InChIInChI=1S/C23H25ClN2O4/c1-23(2,3)22(28)30-17-7-4-15(5-8-17)12-13-29-20-10-6-16(14-18(20)24)19-9-11-21(27)26-25-19/h4-8,10,14H,9,11-13H2,1-3H3,(H,26,27)
InChIKeyUTJZYDQEDDTZHQ-UHFFFAOYSA-N
MW428.92 g/mol
LogP4.53
Rot. Bonds6

About [4-[2-[2-chloro-4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]ethyl]phenyl] 2,2-dimethylpropanoate

[4-[2-[2-chloro-4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]ethyl]phenyl] 2,2-dimethylpropanoate (PubChem CID 59706599) has the molecular formula C23H25ClN2O4 and a molecular weight of 428.92 g/mol. Its IUPAC name is [4-[2-[2-chloro-4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]ethyl]phenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[2-[2-chloro-4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]ethyl]phenyl] 2,2-dimethylpropanoate
PubChem CID59706599
Molecular FormulaC23H25ClN2O4
Molecular Weight428.92 g/mol
Exact Mass428.15
IUPAC Name[4-[2-[2-chloro-4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]ethyl]phenyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1ccc(CCOc2ccc(C3=NNC(=O)CC3)cc2Cl)cc1
InChIInChI=1S/C23H25ClN2O4/c1-23(2,3)22(28)30-17-7-4-15(5-8-17)12-13-29-20-10-6-16(14-18(20)24)19-9-11-21(27)26-25-19/h4-8,10,14H,9,11-13H2,1-3H3,(H,26,27)
InChIKeyUTJZYDQEDDTZHQ-UHFFFAOYSA-N
XLogP4.53
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.92
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4-[2-chloro-4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]-2,2-dimethylbutanoic acid
CID 15016388
3-[[2-[2-chloro-4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]acetyl]amino]-N-[(2-methylpropan-2-yl)oxy]propanamide
CID 15016354
3-[3-chloro-4-[2-[[(2S)-2-hydroxypropyl]amino]ethoxy]phenyl]-4,5-dihydro-1H-pyridazin-6-one
CID 11602285
3-[3-chloro-4-[2-[4-[3-[4-(2-methoxyethyl)phenoxy]propylamino]piperidin-1-yl]-2-oxoethoxy]phenyl]-4,5-dihydro-1H-pyridazin-6-one
CID 143275678
2-[2-chloro-4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]acetaldehyde
CID 59827332
[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl] acetate
CID 70432835
N-(2-aminoethyl)-2-[2-chloro-4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]acetamide
CID 15016355
2-[2-chloro-4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]-N-propan-2-ylacetohydrazide
CID 19905297
3-[3-chloro-4-[3-[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methoxy]propoxy]phenyl]-4,5-dihydro-1H-pyridazin-6-one
CID 11713115
2-[2-methyl-4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]acetic acid
CID 71056362
3-[4-(2-chloroethoxy)phenyl]-4,5-dihydro-1H-pyridazin-6-one
CID 70044554
3-[4-(2-aminoethoxy)phenyl]-4,5-dihydro-1H-pyridazin-6-one
CID 14441866

Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-chloro-4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]ethyl]phenyl] 2,2-dimethylpropanoate?
The IUPAC name of [4-[2-[2-chloro-4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]ethyl]phenyl] 2,2-dimethylpropanoate (CID 59706599) is [4-[2-[2-chloro-4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]ethyl]phenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[2-[2-chloro-4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]ethyl]phenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-[2-[2-chloro-4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]ethyl]phenyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)Oc1ccc(CCOc2ccc(C3=NNC(=O)CC3)cc2Cl)cc1.
What is the InChIKey of [4-[2-[2-chloro-4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]ethyl]phenyl] 2,2-dimethylpropanoate?
The InChIKey is UTJZYDQEDDTZHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O4/c1-23(2,3)22(28)30-17-7-4-15(5-8-17)12-13-29-20-10-6-16(14-18(20)24)19-9-11-21(27)26-25-19/h4-8,10,14H,9,11-13H2,1-3H3,(H,26,27).
What are the key properties of [4-[2-[2-chloro-4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]ethyl]phenyl] 2,2-dimethylpropanoate?
[4-[2-[2-chloro-4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]ethyl]phenyl] 2,2-dimethylpropanoate has a molecular weight of 428.92 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[2-chloro-4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]ethyl]phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 59706599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).