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

C46H38N6O4 — CID 162135819

IUPACmethyl 4-[4-(3-methylanilino)phthalazin-1-yl]benzoate;methyl 4-[4-(4-methylanilino)phthalazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nnc(Nc3ccc(C)cc3)c3ccccc23)cc1.COC(=O)c1ccc(-c2nnc(Nc3cccc(C)c3)c3ccccc23)cc1
InChIInChI=1S/2C23H19N3O2/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;1-15-7-13-18(14-8-15)24-22-20-6-4-3-5-19(20)21(25-26-22)16-9-11-17(12-10-16)23(27)28-2/h2*3-14H,1-2H3,(H,24,26)
InChIKeyZJGONYUMBCINKS-UHFFFAOYSA-N
MW738.85 g/mol
LogP10.27
Rot. Bonds8

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

methyl 4-[4-(3-methylanilino)phthalazin-1-yl]benzoate;methyl 4-[4-(4-methylanilino)phthalazin-1-yl]benzoate (PubChem CID 162135819) has the molecular formula C46H38N6O4 and a molecular weight of 738.85 g/mol. Its IUPAC name is methyl 4-[4-(3-methylanilino)phthalazin-1-yl]benzoate;methyl 4-[4-(4-methylanilino)phthalazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-(3-methylanilino)phthalazin-1-yl]benzoate;methyl 4-[4-(4-methylanilino)phthalazin-1-yl]benzoate
PubChem CID162135819
Molecular FormulaC46H38N6O4
Molecular Weight738.85 g/mol
Exact Mass738.30
IUPAC Namemethyl 4-[4-(3-methylanilino)phthalazin-1-yl]benzoate;methyl 4-[4-(4-methylanilino)phthalazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nnc(Nc3ccc(C)cc3)c3ccccc23)cc1.COC(=O)c1ccc(-c2nnc(Nc3cccc(C)c3)c3ccccc23)cc1
InChIInChI=1S/2C23H19N3O2/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;1-15-7-13-18(14-8-15)24-22-20-6-4-3-5-19(20)21(25-26-22)16-9-11-17(12-10-16)23(27)28-2/h2*3-14H,1-2H3,(H,24,26)
InChIKeyZJGONYUMBCINKS-UHFFFAOYSA-N
XLogP10.27
TPSA128.22 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.85
LogP ≤ 510.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl 4-[4-(3-methylanilino)phthalazin-1-yl]benzoate;methyl 4-[4-(4-methylanilino)phthalazin-1-yl]benzoate with MolForge

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Related Compounds

methyl 4-[4-(3-methylanilino)phthalazin-1-yl]benzoate
CID 56949020
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
methyl 4-[[4-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]phthalazin-1-yl]amino]benzoate
CID 6413403
4-(4-methylphenyl)-N-[4-[4-[[4-(4-methylphenyl)phthalazin-1-yl]amino]phenoxy]phenyl]phthalazin-1-amine
CID 3657451
4-[4-(2,4-dimethylanilino)phthalazin-1-yl]benzamide
CID 1419523
N-(4-chlorophenyl)-4-(4-methylphenyl)phthalazin-1-amine
CID 1386625
methyl 4-[[2-(4-methylphenyl)quinazolin-4-yl]amino]benzoate
CID 1187533
methyl 4-(4-methoxyphthalazin-1-yl)benzoate
CID 23993030
methyl 4-(2-methylphenanthridin-6-yl)benzoate
CID 134946434
4-[[4-(4-hydroxyphenyl)phthalazin-1-yl]amino]-N,N-dimethylbenzamide
CID 1388925
methyl 3-[[4-(4-methylanilino)quinazolin-2-yl]amino]benzoate
CID 71690613
methyl 4-[[5-[(3-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109265533

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(3-methylanilino)phthalazin-1-yl]benzoate;methyl 4-[4-(4-methylanilino)phthalazin-1-yl]benzoate?
The IUPAC name of methyl 4-[4-(3-methylanilino)phthalazin-1-yl]benzoate;methyl 4-[4-(4-methylanilino)phthalazin-1-yl]benzoate (CID 162135819) is methyl 4-[4-(3-methylanilino)phthalazin-1-yl]benzoate;methyl 4-[4-(4-methylanilino)phthalazin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[4-(3-methylanilino)phthalazin-1-yl]benzoate;methyl 4-[4-(4-methylanilino)phthalazin-1-yl]benzoate?
The canonical SMILES for methyl 4-[4-(3-methylanilino)phthalazin-1-yl]benzoate;methyl 4-[4-(4-methylanilino)phthalazin-1-yl]benzoate is COC(=O)c1ccc(-c2nnc(Nc3ccc(C)cc3)c3ccccc23)cc1.COC(=O)c1ccc(-c2nnc(Nc3cccc(C)c3)c3ccccc23)cc1.
What is the InChIKey of methyl 4-[4-(3-methylanilino)phthalazin-1-yl]benzoate;methyl 4-[4-(4-methylanilino)phthalazin-1-yl]benzoate?
The InChIKey is ZJGONYUMBCINKS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H19N3O2/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;1-15-7-13-18(14-8-15)24-22-20-6-4-3-5-19(20)21(25-26-22)16-9-11-17(12-10-16)23(27)28-2/h2*3-14H,1-2H3,(H,24,26).
What are the key properties of methyl 4-[4-(3-methylanilino)phthalazin-1-yl]benzoate;methyl 4-[4-(4-methylanilino)phthalazin-1-yl]benzoate?
methyl 4-[4-(3-methylanilino)phthalazin-1-yl]benzoate;methyl 4-[4-(4-methylanilino)phthalazin-1-yl]benzoate has a molecular weight of 738.85 g/mol, XLogP of 10.27, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(3-methylanilino)phthalazin-1-yl]benzoate;methyl 4-[4-(4-methylanilino)phthalazin-1-yl]benzoate is sourced from PubChem (CID 162135819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).