4-oxo-3-[2-oxo-2-(4-phenylmethoxyanilino)ethyl]phthalazine-1-carboxylic acid

C24H19N3O5 — CID 2387556

IUPAC4-oxo-3-[2-oxo-2-(4-phenylmethoxyanilino)ethyl]phthalazine-1-carboxylic acid
SMILESO=C(Cn1nc(C(=O)O)c2ccccc2c1=O)Nc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C24H19N3O5/c28-21(14-27-23(29)20-9-5-4-8-19(20)22(26-27)24(30)31)25-17-10-12-18(13-11-17)32-15-16-6-2-1-3-7-16/h1-13H,14-15H2,(H,25,28)(H,30,31)
InChIKeyVJBQFIHAHHORBT-UHFFFAOYSA-N
MW429.43 g/mol
LogP3.31
Rot. Bonds7

About 4-oxo-3-[2-oxo-2-(4-phenylmethoxyanilino)ethyl]phthalazine-1-carboxylic acid

4-oxo-3-[2-oxo-2-(4-phenylmethoxyanilino)ethyl]phthalazine-1-carboxylic acid (PubChem CID 2387556) has the molecular formula C24H19N3O5 and a molecular weight of 429.43 g/mol. Its IUPAC name is 4-oxo-3-[2-oxo-2-(4-phenylmethoxyanilino)ethyl]phthalazine-1-carboxylic acid.

Molecular Properties

Compound Name4-oxo-3-[2-oxo-2-(4-phenylmethoxyanilino)ethyl]phthalazine-1-carboxylic acid
PubChem CID2387556
Molecular FormulaC24H19N3O5
Molecular Weight429.43 g/mol
Exact Mass429.13
IUPAC Name4-oxo-3-[2-oxo-2-(4-phenylmethoxyanilino)ethyl]phthalazine-1-carboxylic acid
SMILESO=C(Cn1nc(C(=O)O)c2ccccc2c1=O)Nc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C24H19N3O5/c28-21(14-27-23(29)20-9-5-4-8-19(20)22(26-27)24(30)31)25-17-10-12-18(13-11-17)32-15-16-6-2-1-3-7-16/h1-13H,14-15H2,(H,25,28)(H,30,31)
InChIKeyVJBQFIHAHHORBT-UHFFFAOYSA-N
XLogP3.31
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-oxo-3-[2-oxo-2-(4-phenylmethoxyanilino)ethyl]phthalazine-1-carboxylate
CID 2387555
3-[2-[4-(dimethylamino)anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 16539285
3-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2388769
3-[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2521570
3-[2-[2-[(4-fluorophenyl)carbamoyl]anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 16611031
3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2386658
3-[2-(methylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2363202
3-[2-(2,6-difluoroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2470512
4-oxo-3-[2-oxo-2-(2,3,5,6-tetrachloroanilino)ethyl]phthalazine-1-carboxylic acid
CID 2460473
3-[2-(carbamoylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2629330
2-(4-methyl-1-oxophthalazin-2-yl)-N-[[4-(phenoxymethyl)phenyl]methyl]acetamide
CID 39509155
3-benzyl-N-[4-(2-methoxyethoxy)phenyl]-4-oxophthalazine-1-carboxamide
CID 55658035

Frequently Asked Questions

What is the IUPAC name of 4-oxo-3-[2-oxo-2-(4-phenylmethoxyanilino)ethyl]phthalazine-1-carboxylic acid?
The IUPAC name of 4-oxo-3-[2-oxo-2-(4-phenylmethoxyanilino)ethyl]phthalazine-1-carboxylic acid (CID 2387556) is 4-oxo-3-[2-oxo-2-(4-phenylmethoxyanilino)ethyl]phthalazine-1-carboxylic acid.
What is the SMILES notation for 4-oxo-3-[2-oxo-2-(4-phenylmethoxyanilino)ethyl]phthalazine-1-carboxylic acid?
The canonical SMILES for 4-oxo-3-[2-oxo-2-(4-phenylmethoxyanilino)ethyl]phthalazine-1-carboxylic acid is O=C(Cn1nc(C(=O)O)c2ccccc2c1=O)Nc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 4-oxo-3-[2-oxo-2-(4-phenylmethoxyanilino)ethyl]phthalazine-1-carboxylic acid?
The InChIKey is VJBQFIHAHHORBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O5/c28-21(14-27-23(29)20-9-5-4-8-19(20)22(26-27)24(30)31)25-17-10-12-18(13-11-17)32-15-16-6-2-1-3-7-16/h1-13H,14-15H2,(H,25,28)(H,30,31).
What are the key properties of 4-oxo-3-[2-oxo-2-(4-phenylmethoxyanilino)ethyl]phthalazine-1-carboxylic acid?
4-oxo-3-[2-oxo-2-(4-phenylmethoxyanilino)ethyl]phthalazine-1-carboxylic acid has a molecular weight of 429.43 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3-[2-oxo-2-(4-phenylmethoxyanilino)ethyl]phthalazine-1-carboxylic acid is sourced from PubChem (CID 2387556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).