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

C34H22N2O6 — CID 100961465

IUPAC4-[4-[4-[4-(4-carboxyphenoxy)phenyl]phenyl]-1-oxophthalazin-2-yl]benzoic acid
SMILESO=C(O)c1ccc(Oc2ccc(-c3ccc(-c4nn(-c5ccc(C(=O)O)cc5)c(=O)c5ccccc45)cc3)cc2)cc1
InChIInChI=1S/C34H22N2O6/c37-32-30-4-2-1-3-29(30)31(35-36(32)26-15-9-24(10-16-26)33(38)39)23-7-5-21(6-8-23)22-11-17-27(18-12-22)42-28-19-13-25(14-20-28)34(40)41/h1-20H,(H,38,39)(H,40,41)
InChIKeyBILDJAWNIWEWHB-UHFFFAOYSA-N
MW554.56 g/mol
LogP6.91
Rot. Bonds7

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

4-[4-[4-[4-(4-carboxyphenoxy)phenyl]phenyl]-1-oxophthalazin-2-yl]benzoic acid (PubChem CID 100961465) has the molecular formula C34H22N2O6 and a molecular weight of 554.56 g/mol. Its IUPAC name is 4-[4-[4-[4-(4-carboxyphenoxy)phenyl]phenyl]-1-oxophthalazin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[4-[4-(4-carboxyphenoxy)phenyl]phenyl]-1-oxophthalazin-2-yl]benzoic acid
PubChem CID100961465
Molecular FormulaC34H22N2O6
Molecular Weight554.56 g/mol
Exact Mass554.15
IUPAC Name4-[4-[4-[4-(4-carboxyphenoxy)phenyl]phenyl]-1-oxophthalazin-2-yl]benzoic acid
SMILESO=C(O)c1ccc(Oc2ccc(-c3ccc(-c4nn(-c5ccc(C(=O)O)cc5)c(=O)c5ccccc45)cc3)cc2)cc1
InChIInChI=1S/C34H22N2O6/c37-32-30-4-2-1-3-29(30)31(35-36(32)26-15-9-24(10-16-26)33(38)39)23-7-5-21(6-8-23)22-11-17-27(18-12-22)42-28-19-13-25(14-20-28)34(40)41/h1-20H,(H,38,39)(H,40,41)
InChIKeyBILDJAWNIWEWHB-UHFFFAOYSA-N
XLogP6.91
TPSA118.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.56
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-[4-(4-cyanophenoxy)phenyl]-1-oxophthalazin-2-yl]benzoic acid
CID 102372524
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-[4-[4-(4-aminophenoxy)-3-phenylphenyl]-1-oxophthalazin-2-yl]phenyl]carbamoyl]benzoic acid
CID 101171414
4-(4-ethoxyphenyl)-2-[4-(4-ethylbenzoyl)phenyl]phthalazin-1-one
CID 58671556
2-(4-chlorophenyl)-4-phenylphthalazin-1-one
CID 110172596
4-[1-(4-carbamoylphenyl)indazol-3-yl]benzoic acid
CID 22012959
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
4-[3-[4-(hydroxyamino)phenyl]indazol-1-yl]benzoic acid
CID 91487700
[4-[1-(4-carboxyphenyl)indazol-3-yl]phenyl]-oxidoazanium
CID 59960131
1-[4-[4-(4-methoxyphenoxy)benzoyl]phenyl]ethanone;[4-[4-(4-methylbenzoyl)phenyl]phenyl]-(4-methylphenyl)methanone;2-methyl-4-[4-(4-methylphenoxy)phenyl]phthalazin-1-one
CID 161361548

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4-(4-carboxyphenoxy)phenyl]phenyl]-1-oxophthalazin-2-yl]benzoic acid?
The IUPAC name of 4-[4-[4-[4-(4-carboxyphenoxy)phenyl]phenyl]-1-oxophthalazin-2-yl]benzoic acid (CID 100961465) is 4-[4-[4-[4-(4-carboxyphenoxy)phenyl]phenyl]-1-oxophthalazin-2-yl]benzoic acid.
What is the SMILES notation for 4-[4-[4-[4-(4-carboxyphenoxy)phenyl]phenyl]-1-oxophthalazin-2-yl]benzoic acid?
The canonical SMILES for 4-[4-[4-[4-(4-carboxyphenoxy)phenyl]phenyl]-1-oxophthalazin-2-yl]benzoic acid is O=C(O)c1ccc(Oc2ccc(-c3ccc(-c4nn(-c5ccc(C(=O)O)cc5)c(=O)c5ccccc45)cc3)cc2)cc1.
What is the InChIKey of 4-[4-[4-[4-(4-carboxyphenoxy)phenyl]phenyl]-1-oxophthalazin-2-yl]benzoic acid?
The InChIKey is BILDJAWNIWEWHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22N2O6/c37-32-30-4-2-1-3-29(30)31(35-36(32)26-15-9-24(10-16-26)33(38)39)23-7-5-21(6-8-23)22-11-17-27(18-12-22)42-28-19-13-25(14-20-28)34(40)41/h1-20H,(H,38,39)(H,40,41).
What are the key properties of 4-[4-[4-[4-(4-carboxyphenoxy)phenyl]phenyl]-1-oxophthalazin-2-yl]benzoic acid?
4-[4-[4-[4-(4-carboxyphenoxy)phenyl]phenyl]-1-oxophthalazin-2-yl]benzoic acid has a molecular weight of 554.56 g/mol, XLogP of 6.91, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[4-(4-carboxyphenoxy)phenyl]phenyl]-1-oxophthalazin-2-yl]benzoic acid is sourced from PubChem (CID 100961465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).