N-[2-(4-ethoxyanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide

C26H24N4O5 — CID 5073297

IUPACN-[2-(4-ethoxyanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide
SMILESCCOc1ccc(NC(=O)CNC(=O)c2nn(-c3ccc(OC)cc3)c(=O)c3ccccc23)cc1
InChIInChI=1S/C26H24N4O5/c1-3-35-20-12-8-17(9-13-20)28-23(31)16-27-25(32)24-21-6-4-5-7-22(21)26(33)30(29-24)18-10-14-19(34-2)15-11-18/h4-15H,3,16H2,1-2H3,(H,27,32)(H,28,31)
InChIKeyQFBVIXDNWBWLKT-UHFFFAOYSA-N
MW472.50 g/mol
LogP3.16
Rot. Bonds8

About N-[2-(4-ethoxyanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide

N-[2-(4-ethoxyanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide (PubChem CID 5073297) has the molecular formula C26H24N4O5 and a molecular weight of 472.50 g/mol. Its IUPAC name is N-[2-(4-ethoxyanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(4-ethoxyanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide
PubChem CID5073297
Molecular FormulaC26H24N4O5
Molecular Weight472.50 g/mol
Exact Mass472.17
IUPAC NameN-[2-(4-ethoxyanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide
SMILESCCOc1ccc(NC(=O)CNC(=O)c2nn(-c3ccc(OC)cc3)c(=O)c3ccccc23)cc1
InChIInChI=1S/C26H24N4O5/c1-3-35-20-12-8-17(9-13-20)28-23(31)16-27-25(32)24-21-6-4-5-7-22(21)26(33)30(29-24)18-10-14-19(34-2)15-11-18/h4-15H,3,16H2,1-2H3,(H,27,32)(H,28,31)
InChIKeyQFBVIXDNWBWLKT-UHFFFAOYSA-N
XLogP3.16
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-ethoxyanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide?
The IUPAC name of N-[2-(4-ethoxyanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide (CID 5073297) is N-[2-(4-ethoxyanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for N-[2-(4-ethoxyanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide?
The canonical SMILES for N-[2-(4-ethoxyanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide is CCOc1ccc(NC(=O)CNC(=O)c2nn(-c3ccc(OC)cc3)c(=O)c3ccccc23)cc1.
What is the InChIKey of N-[2-(4-ethoxyanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide?
The InChIKey is QFBVIXDNWBWLKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O5/c1-3-35-20-12-8-17(9-13-20)28-23(31)16-27-25(32)24-21-6-4-5-7-22(21)26(33)30(29-24)18-10-14-19(34-2)15-11-18/h4-15H,3,16H2,1-2H3,(H,27,32)(H,28,31).
What are the key properties of N-[2-(4-ethoxyanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide?
N-[2-(4-ethoxyanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide has a molecular weight of 472.50 g/mol, XLogP of 3.16, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-ethoxyanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 5073297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).