4-[4-(3-chloro-4-methoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]benzoic acid

C22H19ClN2O4 — CID 18436683

IUPAC4-[4-(3-chloro-4-methoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]benzoic acid
SMILESCOc1ccc(C2=NN(c3ccc(C(=O)O)cc3)C(=O)C3CC=CCC23)cc1Cl
InChIInChI=1S/C22H19ClN2O4/c1-29-19-11-8-14(12-18(19)23)20-16-4-2-3-5-17(16)21(26)25(24-20)15-9-6-13(7-10-15)22(27)28/h2-3,6-12,16-17H,4-5H2,1H3,(H,27,28)
InChIKeyWKLKSQPDIITJAK-UHFFFAOYSA-N
MW410.86 g/mol
LogP4.38
Rot. Bonds4

About 4-[4-(3-chloro-4-methoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]benzoic acid

4-[4-(3-chloro-4-methoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]benzoic acid (PubChem CID 18436683) has the molecular formula C22H19ClN2O4 and a molecular weight of 410.86 g/mol. Its IUPAC name is 4-[4-(3-chloro-4-methoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-(3-chloro-4-methoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]benzoic acid
PubChem CID18436683
Molecular FormulaC22H19ClN2O4
Molecular Weight410.86 g/mol
Exact Mass410.10
IUPAC Name4-[4-(3-chloro-4-methoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]benzoic acid
SMILESCOc1ccc(C2=NN(c3ccc(C(=O)O)cc3)C(=O)C3CC=CCC23)cc1Cl
InChIInChI=1S/C22H19ClN2O4/c1-29-19-11-8-14(12-18(19)23)20-16-4-2-3-5-17(16)21(26)25(24-20)15-9-6-13(7-10-15)22(27)28/h2-3,6-12,16-17H,4-5H2,1H3,(H,27,28)
InChIKeyWKLKSQPDIITJAK-UHFFFAOYSA-N
XLogP4.38
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.86
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-chloro-4-methoxyphenyl)-2-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 9869611
4-[(4aS,8aR)-4-(3,4-diethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]benzoic acid
CID 10094457
4-(3-Chloro-4-methoxyphenyl)-2-phenyl-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 10861494
4-[4-(3,4-Diethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]benzoic acid
CID 11091364
4-[5-Tert-butyl-3-(3-chloro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid
CID 164616951
[4-[5-Tert-butyl-3-(3-chloro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 164621821
4-[5-(2-Chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid
CID 164614259
4-[5-(3-Chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid
CID 164618872
4-[5-(4-Chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid
CID 164620296
3-(3-Chloro-4-methoxyphenyl)-4-oxophthalazine-1-carboxylic acid
CID 4163194
4-[(4E)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 135677800
4-[4-(3-Fluoro-4-methoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]benzoic acid
CID 18436685

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-chloro-4-methoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]benzoic acid?
The IUPAC name of 4-[4-(3-chloro-4-methoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]benzoic acid (CID 18436683) is 4-[4-(3-chloro-4-methoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]benzoic acid.
What is the SMILES notation for 4-[4-(3-chloro-4-methoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]benzoic acid?
The canonical SMILES for 4-[4-(3-chloro-4-methoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]benzoic acid is COc1ccc(C2=NN(c3ccc(C(=O)O)cc3)C(=O)C3CC=CCC23)cc1Cl.
What is the InChIKey of 4-[4-(3-chloro-4-methoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]benzoic acid?
The InChIKey is WKLKSQPDIITJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O4/c1-29-19-11-8-14(12-18(19)23)20-16-4-2-3-5-17(16)21(26)25(24-20)15-9-6-13(7-10-15)22(27)28/h2-3,6-12,16-17H,4-5H2,1H3,(H,27,28).
What are the key properties of 4-[4-(3-chloro-4-methoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]benzoic acid?
4-[4-(3-chloro-4-methoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]benzoic acid has a molecular weight of 410.86 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-chloro-4-methoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]benzoic acid is sourced from PubChem (CID 18436683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).