methyl 4-[4-(3-methylanilino)phthalazin-1-yl]benzoate

C23H19N3O2 — CID 56949020

IUPACmethyl 4-[4-(3-methylanilino)phthalazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nnc(Nc3cccc(C)c3)c3ccccc23)cc1
InChIInChI=1S/C23H19N3O2/c1-15-6-5-7-18(14-15)24-22-20-9-4-3-8-19(20)21(25-26-22)16-10-12-17(13-11-16)23(27)28-2/h3-14H,1-2H3,(H,24,26)
InChIKeyDPIRMEPWAJRVSC-UHFFFAOYSA-N
MW369.42 g/mol
LogP5.14
Rot. Bonds4

About methyl 4-[4-(3-methylanilino)phthalazin-1-yl]benzoate

methyl 4-[4-(3-methylanilino)phthalazin-1-yl]benzoate (PubChem CID 56949020) has the molecular formula C23H19N3O2 and a molecular weight of 369.42 g/mol. Its IUPAC name is methyl 4-[4-(3-methylanilino)phthalazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-(3-methylanilino)phthalazin-1-yl]benzoate
PubChem CID56949020
Molecular FormulaC23H19N3O2
Molecular Weight369.42 g/mol
Exact Mass369.15
IUPAC Namemethyl 4-[4-(3-methylanilino)phthalazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nnc(Nc3cccc(C)c3)c3ccccc23)cc1
InChIInChI=1S/C23H19N3O2/c1-15-6-5-7-18(14-15)24-22-20-9-4-3-8-19(20)21(25-26-22)16-10-12-17(13-11-16)23(27)28-2/h3-14H,1-2H3,(H,24,26)
InChIKeyDPIRMEPWAJRVSC-UHFFFAOYSA-N
XLogP5.14
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.42
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[4-(3-methylanilino)phthalazin-1-yl]benzoate;methyl 4-[4-(4-methylanilino)phthalazin-1-yl]benzoate
CID 162135819
4-[4-[3,5-bis(trifluoromethyl)anilino]phthalazin-1-yl]-N-methylbenzamide;methane;methyl 4-[4-[3-methyl-5-(trifluoromethyl)anilino]phthalazin-1-yl]benzoate
CID 160774757
4-[4-(2,4-dimethylanilino)phthalazin-1-yl]benzamide
CID 1419523
methyl 4-(4-methoxyphthalazin-1-yl)benzoate
CID 23993030
methyl 4-[[4-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]phthalazin-1-yl]amino]benzoate
CID 6413403
methyl 4-(2-methylphenanthridin-6-yl)benzoate
CID 134946434
methyl 4-[4-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)anilino]phthalazin-1-yl]benzoate
CID 56948181
4-(4-methylphenyl)-N-[4-[4-[[4-(4-methylphenyl)phthalazin-1-yl]amino]phenoxy]phenyl]phthalazin-1-amine
CID 3657451
4-[[4-(4-hydroxyphenyl)phthalazin-1-yl]amino]-N,N-dimethylbenzamide
CID 1388925
methyl 3-(methoxyamino)-5-(3-methylanilino)pyrimido[4,5-c]quinoline-8-carboxylate
CID 88896529
methyl 4-[[2-(4-methylphenyl)quinazolin-4-yl]amino]benzoate
CID 1187533
3-[(4-phenylphthalazin-1-yl)amino]benzenesulfonamide
CID 71607913

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(3-methylanilino)phthalazin-1-yl]benzoate?
The IUPAC name of methyl 4-[4-(3-methylanilino)phthalazin-1-yl]benzoate (CID 56949020) is methyl 4-[4-(3-methylanilino)phthalazin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[4-(3-methylanilino)phthalazin-1-yl]benzoate?
The canonical SMILES for methyl 4-[4-(3-methylanilino)phthalazin-1-yl]benzoate is COC(=O)c1ccc(-c2nnc(Nc3cccc(C)c3)c3ccccc23)cc1.
What is the InChIKey of methyl 4-[4-(3-methylanilino)phthalazin-1-yl]benzoate?
The InChIKey is DPIRMEPWAJRVSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O2/c1-15-6-5-7-18(14-15)24-22-20-9-4-3-8-19(20)21(25-26-22)16-10-12-17(13-11-16)23(27)28-2/h3-14H,1-2H3,(H,24,26).
What are the key properties of methyl 4-[4-(3-methylanilino)phthalazin-1-yl]benzoate?
methyl 4-[4-(3-methylanilino)phthalazin-1-yl]benzoate has a molecular weight of 369.42 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(3-methylanilino)phthalazin-1-yl]benzoate is sourced from PubChem (CID 56949020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).