3-[4-(3-amino-2-phenoxybenzoyl)phenoxy]benzoic acid

C26H19NO5 — CID 19862065

IUPAC3-[4-(3-amino-2-phenoxybenzoyl)phenoxy]benzoic acid
SMILESNc1cccc(C(=O)c2ccc(Oc3cccc(C(=O)O)c3)cc2)c1Oc1ccccc1
InChIInChI=1S/C26H19NO5/c27-23-11-5-10-22(25(23)32-19-7-2-1-3-8-19)24(28)17-12-14-20(15-13-17)31-21-9-4-6-18(16-21)26(29)30/h1-16H,27H2,(H,29,30)
InChIKeyKGYNXJVXUJYHLW-UHFFFAOYSA-N
MW425.44 g/mol
LogP5.78
Rot. Bonds7

About 3-[4-(3-amino-2-phenoxybenzoyl)phenoxy]benzoic acid

3-[4-(3-amino-2-phenoxybenzoyl)phenoxy]benzoic acid (PubChem CID 19862065) has the molecular formula C26H19NO5 and a molecular weight of 425.44 g/mol. Its IUPAC name is 3-[4-(3-amino-2-phenoxybenzoyl)phenoxy]benzoic acid.

Molecular Properties

Compound Name3-[4-(3-amino-2-phenoxybenzoyl)phenoxy]benzoic acid
PubChem CID19862065
Molecular FormulaC26H19NO5
Molecular Weight425.44 g/mol
Exact Mass425.13
IUPAC Name3-[4-(3-amino-2-phenoxybenzoyl)phenoxy]benzoic acid
SMILESNc1cccc(C(=O)c2ccc(Oc3cccc(C(=O)O)c3)cc2)c1Oc1ccccc1
InChIInChI=1S/C26H19NO5/c27-23-11-5-10-22(25(23)32-19-7-2-1-3-8-19)24(28)17-12-14-20(15-13-17)31-21-9-4-6-18(16-21)26(29)30/h1-16H,27H2,(H,29,30)
InChIKeyKGYNXJVXUJYHLW-UHFFFAOYSA-N
XLogP5.78
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.44
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[3-amino-2-[4-(2-amino-6-benzoylphenoxy)phenoxy]phenyl]-phenylmethanone
CID 19828743
4-(2-benzoyl-6-hydroxyphenoxy)benzoic acid
CID 141069267
(3-methyl-2-phenoxyphenyl)-phenylmethanone
CID 154260379
3-amino-2-(3-methylphenoxy)benzoic acid
CID 112579601
3-naphthalen-2-yloxybenzoic acid
CID 10587676
4-benzoyl-3-(4-carboxyphenoxy)benzoic acid
CID 70204414
benzene-1,2-diamine;4-(3,4-dicyanophenoxy)benzoic acid
CID 174727909
[4-[4-(4-benzoylphenoxy)phenoxy]phenyl]-phenylmethanone
CID 14669951
(2,3-diphenoxyphenyl)-(4-hydroxyphenyl)methanone
CID 22633824
[3,5-bis(4-phenoxybenzoyl)phenyl]-(4-phenoxyphenyl)methanone
CID 11571089
4-phenoxybenzoic acid;hydrochloride
CID 70385625
(2-aminophenyl)-phenylmethanone
CID 158207972

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-amino-2-phenoxybenzoyl)phenoxy]benzoic acid?
The IUPAC name of 3-[4-(3-amino-2-phenoxybenzoyl)phenoxy]benzoic acid (CID 19862065) is 3-[4-(3-amino-2-phenoxybenzoyl)phenoxy]benzoic acid.
What is the SMILES notation for 3-[4-(3-amino-2-phenoxybenzoyl)phenoxy]benzoic acid?
The canonical SMILES for 3-[4-(3-amino-2-phenoxybenzoyl)phenoxy]benzoic acid is Nc1cccc(C(=O)c2ccc(Oc3cccc(C(=O)O)c3)cc2)c1Oc1ccccc1.
What is the InChIKey of 3-[4-(3-amino-2-phenoxybenzoyl)phenoxy]benzoic acid?
The InChIKey is KGYNXJVXUJYHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19NO5/c27-23-11-5-10-22(25(23)32-19-7-2-1-3-8-19)24(28)17-12-14-20(15-13-17)31-21-9-4-6-18(16-21)26(29)30/h1-16H,27H2,(H,29,30).
What are the key properties of 3-[4-(3-amino-2-phenoxybenzoyl)phenoxy]benzoic acid?
3-[4-(3-amino-2-phenoxybenzoyl)phenoxy]benzoic acid has a molecular weight of 425.44 g/mol, XLogP of 5.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-amino-2-phenoxybenzoyl)phenoxy]benzoic acid is sourced from PubChem (CID 19862065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).