4-[3-(2-chloro-4-methylphenyl)-2-oxopropyl]-2-methylphthalazin-1-one;4-[3-(3-chloro-4-methylphenyl)-2-oxopropyl]-2-methylphthalazin-1-one;bis(2-methyl-4-[3-(4-methylphenyl)-2-oxopropyl]phthalazin-1-one);2-methyl-4-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phthalazin-1-one

C91H83Cl2N11O10S — CID 161299836

IUPAC4-[3-(2-chloro-4-methylphenyl)-2-oxopropyl]-2-methylphthalazin-1-one;4-[3-(3-chloro-4-methylphenyl)-2-oxopropyl]-2-methylphthalazin-1-one;bis(2-methyl-4-[3-(4-methylphenyl)-2-oxopropyl]phthalazin-1-one);2-methyl-4-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phthalazin-1-one
SMILESCc1ccc(CC(=O)Cc2nn(C)c(=O)c3ccccc23)c(Cl)c1.Cc1ccc(CC(=O)Cc2nn(C)c(=O)c3ccccc23)cc1.Cc1ccc(CC(=O)Cc2nn(C)c(=O)c3ccccc23)cc1.Cc1ccc(CC(=O)Cc2nn(C)c(=O)c3ccccc23)cc1Cl.Cn1nc(CC(=O)Cc2nccs2)c2ccccc2c1=O
InChIInChI=1S/2C19H17ClN2O2.2C19H18N2O2.C15H13N3O2S/c1-12-7-8-13(10-17(12)20)9-14(23)11-18-15-5-3-4-6-16(15)19(24)22(2)21-18;1-12-7-8-13(17(20)9-12)10-14(23)11-18-15-5-3-4-6-16(15)19(24)22(2)21-18;2*1-13-7-9-14(10-8-13)11-15(22)12-18-16-5-3-4-6-17(16)19(23)21(2)20-18;1-18-15(20)12-5-3-2-4-11(12)13(17-18)8-10(19)9-14-16-6-7-21-14/h3-8,10H,9,11H2,1-2H3;3-9H,10-11H2,1-2H3;2*3-10H,11-12H2,1-2H3;2-7H,8-9H2,1H3
InChIKeyVHLOQSLKHHSDFR-UHFFFAOYSA-N
MW1593.70 g/mol
LogP13.44
Rot. Bonds20

About 4-[3-(2-chloro-4-methylphenyl)-2-oxopropyl]-2-methylphthalazin-1-one;4-[3-(3-chloro-4-methylphenyl)-2-oxopropyl]-2-methylphthalazin-1-one;bis(2-methyl-4-[3-(4-methylphenyl)-2-oxopropyl]phthalazin-1-one);2-methyl-4-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phthalazin-1-one

4-[3-(2-chloro-4-methylphenyl)-2-oxopropyl]-2-methylphthalazin-1-one;4-[3-(3-chloro-4-methylphenyl)-2-oxopropyl]-2-methylphthalazin-1-one;bis(2-methyl-4-[3-(4-methylphenyl)-2-oxopropyl]phthalazin-1-one);2-methyl-4-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phthalazin-1-one (PubChem CID 161299836) has the molecular formula C91H83Cl2N11O10S and a molecular weight of 1593.70 g/mol. Its IUPAC name is 4-[3-(2-chloro-4-methylphenyl)-2-oxopropyl]-2-methylphthalazin-1-one;4-[3-(3-chloro-4-methylphenyl)-2-oxopropyl]-2-methylphthalazin-1-one;bis(2-methyl-4-[3-(4-methylphenyl)-2-oxopropyl]phthalazin-1-one);2-methyl-4-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phthalazin-1-one.

Molecular Properties

Compound Name4-[3-(2-chloro-4-methylphenyl)-2-oxopropyl]-2-methylphthalazin-1-one;4-[3-(3-chloro-4-methylphenyl)-2-oxopropyl]-2-methylphthalazin-1-one;bis(2-methyl-4-[3-(4-methylphenyl)-2-oxopropyl]phthalazin-1-one);2-methyl-4-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phthalazin-1-one
PubChem CID161299836
Molecular FormulaC91H83Cl2N11O10S
Molecular Weight1593.70 g/mol
Exact Mass1591.54
IUPAC Name4-[3-(2-chloro-4-methylphenyl)-2-oxopropyl]-2-methylphthalazin-1-one;4-[3-(3-chloro-4-methylphenyl)-2-oxopropyl]-2-methylphthalazin-1-one;bis(2-methyl-4-[3-(4-methylphenyl)-2-oxopropyl]phthalazin-1-one);2-methyl-4-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phthalazin-1-one
SMILESCc1ccc(CC(=O)Cc2nn(C)c(=O)c3ccccc23)c(Cl)c1.Cc1ccc(CC(=O)Cc2nn(C)c(=O)c3ccccc23)cc1.Cc1ccc(CC(=O)Cc2nn(C)c(=O)c3ccccc23)cc1.Cc1ccc(CC(=O)Cc2nn(C)c(=O)c3ccccc23)cc1Cl.Cn1nc(CC(=O)Cc2nccs2)c2ccccc2c1=O
InChIInChI=1S/2C19H17ClN2O2.2C19H18N2O2.C15H13N3O2S/c1-12-7-8-13(10-17(12)20)9-14(23)11-18-15-5-3-4-6-16(15)19(24)22(2)21-18;1-12-7-8-13(17(20)9-12)10-14(23)11-18-15-5-3-4-6-16(15)19(24)22(2)21-18;2*1-13-7-9-14(10-8-13)11-15(22)12-18-16-5-3-4-6-17(16)19(23)21(2)20-18;1-18-15(20)12-5-3-2-4-11(12)13(17-18)8-10(19)9-14-16-6-7-21-14/h3-8,10H,9,11H2,1-2H3;3-9H,10-11H2,1-2H3;2*3-10H,11-12H2,1-2H3;2-7H,8-9H2,1H3
InChIKeyVHLOQSLKHHSDFR-UHFFFAOYSA-N
XLogP13.44
TPSA272.69 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds20
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001593.70
LogP ≤ 513.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Analyze 4-[3-(2-chloro-4-methylphenyl)-2-oxopropyl]-2-methylphthalazin-1-one;4-[3-(3-chloro-4-methylphenyl)-2-oxopropyl]-2-methylphthalazin-1-one;bis(2-methyl-4-[3-(4-methylphenyl)-2-oxopropyl]phthalazin-1-one);2-methyl-4-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phthalazin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-chloro-4-methylphenyl)-2-oxopropyl]-2-methylphthalazin-1-one;4-[3-(3-chloro-4-methylphenyl)-2-oxopropyl]-2-methylphthalazin-1-one;bis(2-methyl-4-[3-(4-methylphenyl)-2-oxopropyl]phthalazin-1-one);2-methyl-4-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phthalazin-1-one?
The IUPAC name of 4-[3-(2-chloro-4-methylphenyl)-2-oxopropyl]-2-methylphthalazin-1-one;4-[3-(3-chloro-4-methylphenyl)-2-oxopropyl]-2-methylphthalazin-1-one;bis(2-methyl-4-[3-(4-methylphenyl)-2-oxopropyl]phthalazin-1-one);2-methyl-4-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phthalazin-1-one (CID 161299836) is 4-[3-(2-chloro-4-methylphenyl)-2-oxopropyl]-2-methylphthalazin-1-one;4-[3-(3-chloro-4-methylphenyl)-2-oxopropyl]-2-methylphthalazin-1-one;bis(2-methyl-4-[3-(4-methylphenyl)-2-oxopropyl]phthalazin-1-one);2-methyl-4-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phthalazin-1-one.
What is the SMILES notation for 4-[3-(2-chloro-4-methylphenyl)-2-oxopropyl]-2-methylphthalazin-1-one;4-[3-(3-chloro-4-methylphenyl)-2-oxopropyl]-2-methylphthalazin-1-one;bis(2-methyl-4-[3-(4-methylphenyl)-2-oxopropyl]phthalazin-1-one);2-methyl-4-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phthalazin-1-one?
The canonical SMILES for 4-[3-(2-chloro-4-methylphenyl)-2-oxopropyl]-2-methylphthalazin-1-one;4-[3-(3-chloro-4-methylphenyl)-2-oxopropyl]-2-methylphthalazin-1-one;bis(2-methyl-4-[3-(4-methylphenyl)-2-oxopropyl]phthalazin-1-one);2-methyl-4-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phthalazin-1-one is Cc1ccc(CC(=O)Cc2nn(C)c(=O)c3ccccc23)c(Cl)c1.Cc1ccc(CC(=O)Cc2nn(C)c(=O)c3ccccc23)cc1.Cc1ccc(CC(=O)Cc2nn(C)c(=O)c3ccccc23)cc1.Cc1ccc(CC(=O)Cc2nn(C)c(=O)c3ccccc23)cc1Cl.Cn1nc(CC(=O)Cc2nccs2)c2ccccc2c1=O.
What is the InChIKey of 4-[3-(2-chloro-4-methylphenyl)-2-oxopropyl]-2-methylphthalazin-1-one;4-[3-(3-chloro-4-methylphenyl)-2-oxopropyl]-2-methylphthalazin-1-one;bis(2-methyl-4-[3-(4-methylphenyl)-2-oxopropyl]phthalazin-1-one);2-methyl-4-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phthalazin-1-one?
The InChIKey is VHLOQSLKHHSDFR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H17ClN2O2.2C19H18N2O2.C15H13N3O2S/c1-12-7-8-13(10-17(12)20)9-14(23)11-18-15-5-3-4-6-16(15)19(24)22(2)21-18;1-12-7-8-13(17(20)9-12)10-14(23)11-18-15-5-3-4-6-16(15)19(24)22(2)21-18;2*1-13-7-9-14(10-8-13)11-15(22)12-18-16-5-3-4-6-17(16)19(23)21(2)20-18;1-18-15(20)12-5-3-2-4-11(12)13(17-18)8-10(19)9-14-16-6-7-21-14/h3-8,10H,9,11H2,1-2H3;3-9H,10-11H2,1-2H3;2*3-10H,11-12H2,1-2H3;2-7H,8-9H2,1H3.
What are the key properties of 4-[3-(2-chloro-4-methylphenyl)-2-oxopropyl]-2-methylphthalazin-1-one;4-[3-(3-chloro-4-methylphenyl)-2-oxopropyl]-2-methylphthalazin-1-one;bis(2-methyl-4-[3-(4-methylphenyl)-2-oxopropyl]phthalazin-1-one);2-methyl-4-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phthalazin-1-one?
4-[3-(2-chloro-4-methylphenyl)-2-oxopropyl]-2-methylphthalazin-1-one;4-[3-(3-chloro-4-methylphenyl)-2-oxopropyl]-2-methylphthalazin-1-one;bis(2-methyl-4-[3-(4-methylphenyl)-2-oxopropyl]phthalazin-1-one);2-methyl-4-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phthalazin-1-one has a molecular weight of 1593.70 g/mol, XLogP of 13.44, 20 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-chloro-4-methylphenyl)-2-oxopropyl]-2-methylphthalazin-1-one;4-[3-(3-chloro-4-methylphenyl)-2-oxopropyl]-2-methylphthalazin-1-one;bis(2-methyl-4-[3-(4-methylphenyl)-2-oxopropyl]phthalazin-1-one);2-methyl-4-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phthalazin-1-one is sourced from PubChem (CID 161299836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).