4-[4-[4-(4-cyanophenoxy)phenyl]-1-oxophthalazin-2-yl]benzoic acid

C28H17N3O4 — CID 102372524

IUPAC4-[4-[4-(4-cyanophenoxy)phenyl]-1-oxophthalazin-2-yl]benzoic acid
SMILESN#Cc1ccc(Oc2ccc(-c3nn(-c4ccc(C(=O)O)cc4)c(=O)c4ccccc34)cc2)cc1
InChIInChI=1S/C28H17N3O4/c29-17-18-5-13-22(14-6-18)35-23-15-9-19(10-16-23)26-24-3-1-2-4-25(24)27(32)31(30-26)21-11-7-20(8-12-21)28(33)34/h1-16H,(H,33,34)
InChIKeyNASPLECTWOWHNK-UHFFFAOYSA-N
MW459.46 g/mol
LogP5.41
Rot. Bonds5

About 4-[4-[4-(4-cyanophenoxy)phenyl]-1-oxophthalazin-2-yl]benzoic acid

4-[4-[4-(4-cyanophenoxy)phenyl]-1-oxophthalazin-2-yl]benzoic acid (PubChem CID 102372524) has the molecular formula C28H17N3O4 and a molecular weight of 459.46 g/mol. Its IUPAC name is 4-[4-[4-(4-cyanophenoxy)phenyl]-1-oxophthalazin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[4-(4-cyanophenoxy)phenyl]-1-oxophthalazin-2-yl]benzoic acid
PubChem CID102372524
Molecular FormulaC28H17N3O4
Molecular Weight459.46 g/mol
Exact Mass459.12
IUPAC Name4-[4-[4-(4-cyanophenoxy)phenyl]-1-oxophthalazin-2-yl]benzoic acid
SMILESN#Cc1ccc(Oc2ccc(-c3nn(-c4ccc(C(=O)O)cc4)c(=O)c4ccccc34)cc2)cc1
InChIInChI=1S/C28H17N3O4/c29-17-18-5-13-22(14-6-18)35-23-15-9-19(10-16-23)26-24-3-1-2-4-25(24)27(32)31(30-26)21-11-7-20(8-12-21)28(33)34/h1-16H,(H,33,34)
InChIKeyNASPLECTWOWHNK-UHFFFAOYSA-N
XLogP5.41
TPSA105.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.46
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-[4-[4-(4-carboxyphenoxy)phenyl]phenyl]-1-oxophthalazin-2-yl]benzoic acid
CID 100961465
4-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]benzoic acid
CID 16772339
4-[4-(4-nitrophenoxy)phenyl]-2-(4-nitrophenyl)phthalazin-1-one
CID 71358092
4-(4-ethoxyphenyl)-2-[4-(4-ethylbenzoyl)phenyl]phthalazin-1-one
CID 58671556
4-[[4-[4-[4-(4-aminophenoxy)-3-phenylphenyl]-1-oxophthalazin-2-yl]phenyl]carbamoyl]benzoic acid
CID 101171414
3-(4-cyanophenyl)-1-(4-methoxyphenyl)-5-phenylpyrazole-4-carboxylic acid
CID 3849112
4-(1-phenylindazol-3-yl)benzonitrile
CID 57379769
2-(4-chlorophenyl)-4-phenylphthalazin-1-one
CID 110172596
4-[1-(4-carbamoylphenyl)indazol-3-yl]benzoic acid
CID 22012959
4-[4-(4-cyanophenyl)phenyl]benzoic acid
CID 102170624
4-[4-(4-aminophenoxy)-3,5-dimethylphenyl]-2-(4-aminophenyl)phthalazin-1-one
CID 101204421
3-[[4-[4-[4-(4-aminophenoxy)-3-phenylphenyl]-1-oxophthalazin-2-yl]phenyl]carbamoyl]benzoic acid
CID 101171416

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(4-cyanophenoxy)phenyl]-1-oxophthalazin-2-yl]benzoic acid?
The IUPAC name of 4-[4-[4-(4-cyanophenoxy)phenyl]-1-oxophthalazin-2-yl]benzoic acid (CID 102372524) is 4-[4-[4-(4-cyanophenoxy)phenyl]-1-oxophthalazin-2-yl]benzoic acid.
What is the SMILES notation for 4-[4-[4-(4-cyanophenoxy)phenyl]-1-oxophthalazin-2-yl]benzoic acid?
The canonical SMILES for 4-[4-[4-(4-cyanophenoxy)phenyl]-1-oxophthalazin-2-yl]benzoic acid is N#Cc1ccc(Oc2ccc(-c3nn(-c4ccc(C(=O)O)cc4)c(=O)c4ccccc34)cc2)cc1.
What is the InChIKey of 4-[4-[4-(4-cyanophenoxy)phenyl]-1-oxophthalazin-2-yl]benzoic acid?
The InChIKey is NASPLECTWOWHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17N3O4/c29-17-18-5-13-22(14-6-18)35-23-15-9-19(10-16-23)26-24-3-1-2-4-25(24)27(32)31(30-26)21-11-7-20(8-12-21)28(33)34/h1-16H,(H,33,34).
What are the key properties of 4-[4-[4-(4-cyanophenoxy)phenyl]-1-oxophthalazin-2-yl]benzoic acid?
4-[4-[4-(4-cyanophenoxy)phenyl]-1-oxophthalazin-2-yl]benzoic acid has a molecular weight of 459.46 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(4-cyanophenoxy)phenyl]-1-oxophthalazin-2-yl]benzoic acid is sourced from PubChem (CID 102372524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).