3-[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid

C26H24N4O4 — CID 16539274

IUPAC3-[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
SMILESCC(C)N(C(=O)Cn1nc(C(=O)O)c2ccccc2c1=O)c1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C26H24N4O4/c1-17(2)30(20-14-12-19(13-15-20)27-18-8-4-3-5-9-18)23(31)16-29-25(32)22-11-7-6-10-21(22)24(28-29)26(33)34/h3-15,17,27H,16H2,1-2H3,(H,33,34)
InChIKeyPLAMFQSUZPZQEF-UHFFFAOYSA-N
MW456.50 g/mol
LogP4.28
Rot. Bonds7

About 3-[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid

3-[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid (PubChem CID 16539274) has the molecular formula C26H24N4O4 and a molecular weight of 456.50 g/mol. Its IUPAC name is 3-[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
PubChem CID16539274
Molecular FormulaC26H24N4O4
Molecular Weight456.50 g/mol
Exact Mass456.18
IUPAC Name3-[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
SMILESCC(C)N(C(=O)Cn1nc(C(=O)O)c2ccccc2c1=O)c1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C26H24N4O4/c1-17(2)30(20-14-12-19(13-15-20)27-18-8-4-3-5-9-18)23(31)16-29-25(32)22-11-7-6-10-21(22)24(28-29)26(33)34/h3-15,17,27H,16H2,1-2H3,(H,33,34)
InChIKeyPLAMFQSUZPZQEF-UHFFFAOYSA-N
XLogP4.28
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The IUPAC name of 3-[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid (CID 16539274) is 3-[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid.
What is the SMILES notation for 3-[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The canonical SMILES for 3-[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid is CC(C)N(C(=O)Cn1nc(C(=O)O)c2ccccc2c1=O)c1ccc(Nc2ccccc2)cc1.
What is the InChIKey of 3-[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The InChIKey is PLAMFQSUZPZQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O4/c1-17(2)30(20-14-12-19(13-15-20)27-18-8-4-3-5-9-18)23(31)16-29-25(32)22-11-7-6-10-21(22)24(28-29)26(33)34/h3-15,17,27H,16H2,1-2H3,(H,33,34).
What are the key properties of 3-[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
3-[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid has a molecular weight of 456.50 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid is sourced from PubChem (CID 16539274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).