N-(4-benzamido-2,5-diethoxyphenyl)-4-oxo-3H-phthalazine-1-carboxamide

C26H24N4O5 — CID 46554717

IUPACN-(4-benzamido-2,5-diethoxyphenyl)-4-oxo-3H-phthalazine-1-carboxamide
SMILESCCOc1cc(NC(=O)c2n[nH]c(=O)c3ccccc23)c(OCC)cc1NC(=O)c1ccccc1
InChIInChI=1S/C26H24N4O5/c1-3-34-21-15-20(28-26(33)23-17-12-8-9-13-18(17)25(32)30-29-23)22(35-4-2)14-19(21)27-24(31)16-10-6-5-7-11-16/h5-15H,3-4H2,1-2H3,(H,27,31)(H,28,33)(H,30,32)
InChIKeyGUYVIVDRZGJTDW-UHFFFAOYSA-N
MW472.50 g/mol
LogP4.23
Rot. Bonds8

About N-(4-benzamido-2,5-diethoxyphenyl)-4-oxo-3H-phthalazine-1-carboxamide

N-(4-benzamido-2,5-diethoxyphenyl)-4-oxo-3H-phthalazine-1-carboxamide (PubChem CID 46554717) has the molecular formula C26H24N4O5 and a molecular weight of 472.50 g/mol. Its IUPAC name is N-(4-benzamido-2,5-diethoxyphenyl)-4-oxo-3H-phthalazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-benzamido-2,5-diethoxyphenyl)-4-oxo-3H-phthalazine-1-carboxamide
PubChem CID46554717
Molecular FormulaC26H24N4O5
Molecular Weight472.50 g/mol
Exact Mass472.17
IUPAC NameN-(4-benzamido-2,5-diethoxyphenyl)-4-oxo-3H-phthalazine-1-carboxamide
SMILESCCOc1cc(NC(=O)c2n[nH]c(=O)c3ccccc23)c(OCC)cc1NC(=O)c1ccccc1
InChIInChI=1S/C26H24N4O5/c1-3-34-21-15-20(28-26(33)23-17-12-8-9-13-18(17)25(32)30-29-23)22(35-4-2)14-19(21)27-24(31)16-10-6-5-7-11-16/h5-15H,3-4H2,1-2H3,(H,27,31)(H,28,33)(H,30,32)
InChIKeyGUYVIVDRZGJTDW-UHFFFAOYSA-N
XLogP4.23
TPSA122.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-benzamido-2,5-diethoxyphenyl)-4-oxo-3H-phthalazine-1-carboxamide?
The IUPAC name of N-(4-benzamido-2,5-diethoxyphenyl)-4-oxo-3H-phthalazine-1-carboxamide (CID 46554717) is N-(4-benzamido-2,5-diethoxyphenyl)-4-oxo-3H-phthalazine-1-carboxamide.
What is the SMILES notation for N-(4-benzamido-2,5-diethoxyphenyl)-4-oxo-3H-phthalazine-1-carboxamide?
The canonical SMILES for N-(4-benzamido-2,5-diethoxyphenyl)-4-oxo-3H-phthalazine-1-carboxamide is CCOc1cc(NC(=O)c2n[nH]c(=O)c3ccccc23)c(OCC)cc1NC(=O)c1ccccc1.
What is the InChIKey of N-(4-benzamido-2,5-diethoxyphenyl)-4-oxo-3H-phthalazine-1-carboxamide?
The InChIKey is GUYVIVDRZGJTDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O5/c1-3-34-21-15-20(28-26(33)23-17-12-8-9-13-18(17)25(32)30-29-23)22(35-4-2)14-19(21)27-24(31)16-10-6-5-7-11-16/h5-15H,3-4H2,1-2H3,(H,27,31)(H,28,33)(H,30,32).
What are the key properties of N-(4-benzamido-2,5-diethoxyphenyl)-4-oxo-3H-phthalazine-1-carboxamide?
N-(4-benzamido-2,5-diethoxyphenyl)-4-oxo-3H-phthalazine-1-carboxamide has a molecular weight of 472.50 g/mol, XLogP of 4.23, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-benzamido-2,5-diethoxyphenyl)-4-oxo-3H-phthalazine-1-carboxamide is sourced from PubChem (CID 46554717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).