ethyl 1-(2-methoxyphenyl)-5,7-dimethyl-4-(2-phenylethynyl)phthalazine-6-carboxylate

C28H24N2O3 — CID 15113461

IUPACethyl 1-(2-methoxyphenyl)-5,7-dimethyl-4-(2-phenylethynyl)phthalazine-6-carboxylate
SMILESCCOC(=O)c1c(C)cc2c(-c3ccccc3OC)nnc(C#Cc3ccccc3)c2c1C
InChIInChI=1S/C28H24N2O3/c1-5-33-28(31)25-18(2)17-22-26(19(25)3)23(16-15-20-11-7-6-8-12-20)29-30-27(22)21-13-9-10-14-24(21)32-4/h6-14,17H,5H2,1-4H3
InChIKeyBLPDCGMDFBLKBG-UHFFFAOYSA-N
MW436.51 g/mol
LogP5.50
Rot. Bonds4

About ethyl 1-(2-methoxyphenyl)-5,7-dimethyl-4-(2-phenylethynyl)phthalazine-6-carboxylate

ethyl 1-(2-methoxyphenyl)-5,7-dimethyl-4-(2-phenylethynyl)phthalazine-6-carboxylate (PubChem CID 15113461) has the molecular formula C28H24N2O3 and a molecular weight of 436.51 g/mol. Its IUPAC name is ethyl 1-(2-methoxyphenyl)-5,7-dimethyl-4-(2-phenylethynyl)phthalazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-methoxyphenyl)-5,7-dimethyl-4-(2-phenylethynyl)phthalazine-6-carboxylate
PubChem CID15113461
Molecular FormulaC28H24N2O3
Molecular Weight436.51 g/mol
Exact Mass436.18
IUPAC Nameethyl 1-(2-methoxyphenyl)-5,7-dimethyl-4-(2-phenylethynyl)phthalazine-6-carboxylate
SMILESCCOC(=O)c1c(C)cc2c(-c3ccccc3OC)nnc(C#Cc3ccccc3)c2c1C
InChIInChI=1S/C28H24N2O3/c1-5-33-28(31)25-18(2)17-22-26(19(25)3)23(16-15-20-11-7-6-8-12-20)29-30-27(22)21-13-9-10-14-24(21)32-4/h6-14,17H,5H2,1-4H3
InChIKeyBLPDCGMDFBLKBG-UHFFFAOYSA-N
XLogP5.50
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.51
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-methoxyphenyl)-5,7-dimethyl-4-(2-phenylethynyl)phthalazine-6-carboxylate?
The IUPAC name of ethyl 1-(2-methoxyphenyl)-5,7-dimethyl-4-(2-phenylethynyl)phthalazine-6-carboxylate (CID 15113461) is ethyl 1-(2-methoxyphenyl)-5,7-dimethyl-4-(2-phenylethynyl)phthalazine-6-carboxylate.
What is the SMILES notation for ethyl 1-(2-methoxyphenyl)-5,7-dimethyl-4-(2-phenylethynyl)phthalazine-6-carboxylate?
The canonical SMILES for ethyl 1-(2-methoxyphenyl)-5,7-dimethyl-4-(2-phenylethynyl)phthalazine-6-carboxylate is CCOC(=O)c1c(C)cc2c(-c3ccccc3OC)nnc(C#Cc3ccccc3)c2c1C.
What is the InChIKey of ethyl 1-(2-methoxyphenyl)-5,7-dimethyl-4-(2-phenylethynyl)phthalazine-6-carboxylate?
The InChIKey is BLPDCGMDFBLKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O3/c1-5-33-28(31)25-18(2)17-22-26(19(25)3)23(16-15-20-11-7-6-8-12-20)29-30-27(22)21-13-9-10-14-24(21)32-4/h6-14,17H,5H2,1-4H3.
What are the key properties of ethyl 1-(2-methoxyphenyl)-5,7-dimethyl-4-(2-phenylethynyl)phthalazine-6-carboxylate?
ethyl 1-(2-methoxyphenyl)-5,7-dimethyl-4-(2-phenylethynyl)phthalazine-6-carboxylate has a molecular weight of 436.51 g/mol, XLogP of 5.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-methoxyphenyl)-5,7-dimethyl-4-(2-phenylethynyl)phthalazine-6-carboxylate is sourced from PubChem (CID 15113461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).