3-[[4-[4-[4-(4-aminophenoxy)-3-phenylphenyl]-1-oxophthalazin-2-yl]phenyl]carbamoyl]benzoic acid

C40H28N4O5 — CID 101171416

IUPAC3-[[4-[4-[4-(4-aminophenoxy)-3-phenylphenyl]-1-oxophthalazin-2-yl]phenyl]carbamoyl]benzoic acid
SMILESNc1ccc(Oc2ccc(-c3nn(-c4ccc(NC(=O)c5cccc(C(=O)O)c5)cc4)c(=O)c4ccccc34)cc2-c2ccccc2)cc1
InChIInChI=1S/C40H28N4O5/c41-29-14-20-32(21-15-29)49-36-22-13-26(24-35(36)25-7-2-1-3-8-25)37-33-11-4-5-12-34(33)39(46)44(43-37)31-18-16-30(17-19-31)42-38(45)27-9-6-10-28(23-27)40(47)48/h1-24H,41H2,(H,42,45)(H,47,48)
InChIKeyOMMIOYICCPODCR-UHFFFAOYSA-N
MW644.69 g/mol
LogP8.04
Rot. Bonds8

About 3-[[4-[4-[4-(4-aminophenoxy)-3-phenylphenyl]-1-oxophthalazin-2-yl]phenyl]carbamoyl]benzoic acid

3-[[4-[4-[4-(4-aminophenoxy)-3-phenylphenyl]-1-oxophthalazin-2-yl]phenyl]carbamoyl]benzoic acid (PubChem CID 101171416) has the molecular formula C40H28N4O5 and a molecular weight of 644.69 g/mol. Its IUPAC name is 3-[[4-[4-[4-(4-aminophenoxy)-3-phenylphenyl]-1-oxophthalazin-2-yl]phenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-[4-[4-(4-aminophenoxy)-3-phenylphenyl]-1-oxophthalazin-2-yl]phenyl]carbamoyl]benzoic acid
PubChem CID101171416
Molecular FormulaC40H28N4O5
Molecular Weight644.69 g/mol
Exact Mass644.21
IUPAC Name3-[[4-[4-[4-(4-aminophenoxy)-3-phenylphenyl]-1-oxophthalazin-2-yl]phenyl]carbamoyl]benzoic acid
SMILESNc1ccc(Oc2ccc(-c3nn(-c4ccc(NC(=O)c5cccc(C(=O)O)c5)cc4)c(=O)c4ccccc34)cc2-c2ccccc2)cc1
InChIInChI=1S/C40H28N4O5/c41-29-14-20-32(21-15-29)49-36-22-13-26(24-35(36)25-7-2-1-3-8-25)37-33-11-4-5-12-34(33)39(46)44(43-37)31-18-16-30(17-19-31)42-38(45)27-9-6-10-28(23-27)40(47)48/h1-24H,41H2,(H,42,45)(H,47,48)
InChIKeyOMMIOYICCPODCR-UHFFFAOYSA-N
XLogP8.04
TPSA136.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.69
LogP ≤ 58.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[[4-[4-[4-(4-aminophenoxy)-3-phenylphenyl]-1-oxophthalazin-2-yl]phenyl]carbamoyl]benzoic acid
CID 101171414
4-[4-[4-[4-(4-carboxyphenoxy)phenyl]phenyl]-1-oxophthalazin-2-yl]benzoic acid
CID 100961465
4-[4-(4-aminophenoxy)-3,5-dimethylphenyl]-2-(4-aminophenyl)phthalazin-1-one
CID 101204421
3-[3-(4-fluorophenyl)-4-oxophthalazin-1-yl]-N-hydroxybenzamide
CID 155346362
4-[4-[4-(4-cyanophenoxy)phenyl]-1-oxophthalazin-2-yl]benzoic acid
CID 102372524
3-[3-(4-fluorophenyl)-4-oxophthalazin-1-yl]-N-(oxan-2-yloxy)benzamide
CID 155346285
1-N,3-N-bis(4-phenoxyphenyl)benzene-1,3-dicarboxamide
CID 3090014
methyl 3-[3-(4-fluorophenyl)-4-oxophthalazin-1-yl]benzoate
CID 155346228
5-[4-[[3-[4-[[3-(4-aminophenoxy)-5-[[4-[3,5-bis[[4-(3,5-dicarboxyphenoxy)phenyl]carbamoyl]phenoxy]phenyl]carbamoyl]benzoyl]amino]phenoxy]-5-[[4-(3,5-dicarboxyphenoxy)phenyl]carbamoyl]benzoyl]amino]phenoxy]benzene-1,3-dicarboxylic acid
CID 101423023
3-[3-(4-fluorophenyl)-4-oxophthalazin-1-yl]-N'-hydroxybenzenecarboximidamide
CID 155346138
3-(3-methoxyphenyl)-4-oxo-N-(4-phenoxyphenyl)phthalazine-1-carboxamide
CID 3513203
N-(4-phenoxyphenyl)-3-phenylbenzamide
CID 117089120

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-[4-(4-aminophenoxy)-3-phenylphenyl]-1-oxophthalazin-2-yl]phenyl]carbamoyl]benzoic acid?
The IUPAC name of 3-[[4-[4-[4-(4-aminophenoxy)-3-phenylphenyl]-1-oxophthalazin-2-yl]phenyl]carbamoyl]benzoic acid (CID 101171416) is 3-[[4-[4-[4-(4-aminophenoxy)-3-phenylphenyl]-1-oxophthalazin-2-yl]phenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 3-[[4-[4-[4-(4-aminophenoxy)-3-phenylphenyl]-1-oxophthalazin-2-yl]phenyl]carbamoyl]benzoic acid?
The canonical SMILES for 3-[[4-[4-[4-(4-aminophenoxy)-3-phenylphenyl]-1-oxophthalazin-2-yl]phenyl]carbamoyl]benzoic acid is Nc1ccc(Oc2ccc(-c3nn(-c4ccc(NC(=O)c5cccc(C(=O)O)c5)cc4)c(=O)c4ccccc34)cc2-c2ccccc2)cc1.
What is the InChIKey of 3-[[4-[4-[4-(4-aminophenoxy)-3-phenylphenyl]-1-oxophthalazin-2-yl]phenyl]carbamoyl]benzoic acid?
The InChIKey is OMMIOYICCPODCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H28N4O5/c41-29-14-20-32(21-15-29)49-36-22-13-26(24-35(36)25-7-2-1-3-8-25)37-33-11-4-5-12-34(33)39(46)44(43-37)31-18-16-30(17-19-31)42-38(45)27-9-6-10-28(23-27)40(47)48/h1-24H,41H2,(H,42,45)(H,47,48).
What are the key properties of 3-[[4-[4-[4-(4-aminophenoxy)-3-phenylphenyl]-1-oxophthalazin-2-yl]phenyl]carbamoyl]benzoic acid?
3-[[4-[4-[4-(4-aminophenoxy)-3-phenylphenyl]-1-oxophthalazin-2-yl]phenyl]carbamoyl]benzoic acid has a molecular weight of 644.69 g/mol, XLogP of 8.04, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-[4-(4-aminophenoxy)-3-phenylphenyl]-1-oxophthalazin-2-yl]phenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 101171416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).