5-amino-2-(4-hydroxyanthracene-1-carbonyl)oxybenzoic acid

C22H15NO5 — CID 57046044

IUPAC5-amino-2-(4-hydroxyanthracene-1-carbonyl)oxybenzoic acid
SMILESNc1ccc(OC(=O)c2ccc(O)c3cc4ccccc4cc23)c(C(=O)O)c1
InChIInChI=1S/C22H15NO5/c23-14-5-8-20(18(11-14)21(25)26)28-22(27)15-6-7-19(24)17-10-13-4-2-1-3-12(13)9-16(15)17/h1-11,24H,23H2,(H,25,26)
InChIKeyBYVAYHCINAIJAK-UHFFFAOYSA-N
MW373.36 g/mol
LogP4.20
Rot. Bonds3

About 5-amino-2-(4-hydroxyanthracene-1-carbonyl)oxybenzoic acid

5-amino-2-(4-hydroxyanthracene-1-carbonyl)oxybenzoic acid (PubChem CID 57046044) has the molecular formula C22H15NO5 and a molecular weight of 373.36 g/mol. Its IUPAC name is 5-amino-2-(4-hydroxyanthracene-1-carbonyl)oxybenzoic acid.

Molecular Properties

Compound Name5-amino-2-(4-hydroxyanthracene-1-carbonyl)oxybenzoic acid
PubChem CID57046044
Molecular FormulaC22H15NO5
Molecular Weight373.36 g/mol
Exact Mass373.10
IUPAC Name5-amino-2-(4-hydroxyanthracene-1-carbonyl)oxybenzoic acid
SMILESNc1ccc(OC(=O)c2ccc(O)c3cc4ccccc4cc23)c(C(=O)O)c1
InChIInChI=1S/C22H15NO5/c23-14-5-8-20(18(11-14)21(25)26)28-22(27)15-6-7-19(24)17-10-13-4-2-1-3-12(13)9-16(15)17/h1-11,24H,23H2,(H,25,26)
InChIKeyBYVAYHCINAIJAK-UHFFFAOYSA-N
XLogP4.20
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.36
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

3-(3-hydroxynaphthalene-2-carbonyl)oxynaphthalene-2-carboxylic acid
CID 54032233
4-amino-2-(4-amino-2-hydroxybenzoyl)oxybenzoic acid
CID 54364627
5-amino-2-naphthalen-1-yloxybenzoic acid
CID 60987249
2-acetyloxy-5-aminobenzoic acid
CID 13140652
3-(1-hydroxynaphthalene-2-carbonyl)oxynaphthalene-2-carboxylic acid
CID 57144656
(1-formylnaphthalen-2-yl) 4-amino-2-hydroxybenzoate
CID 175352459
2-(2-acetyloxybenzoyl)oxy-4-aminobenzoic acid
CID 22723938
4-amino-2-(2-phenoxybenzoyl)oxybenzoic acid
CID 56607371
3-(2-hydroxynaphthalene-1-carbonyl)oxynaphthalene-2-carboxylic acid
CID 57176431
(5-amino-2-hydroxyphenyl) benzoate
CID 12648522
4-(4-amino-2-hydroxybenzoyl)oxy-2-hydroxybenzoic acid
CID 57080181
5-amino-2-[4-(4-amino-2-carboxyphenoxy)phenoxy]benzoic acid
CID 139816343

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(4-hydroxyanthracene-1-carbonyl)oxybenzoic acid?
The IUPAC name of 5-amino-2-(4-hydroxyanthracene-1-carbonyl)oxybenzoic acid (CID 57046044) is 5-amino-2-(4-hydroxyanthracene-1-carbonyl)oxybenzoic acid.
What is the SMILES notation for 5-amino-2-(4-hydroxyanthracene-1-carbonyl)oxybenzoic acid?
The canonical SMILES for 5-amino-2-(4-hydroxyanthracene-1-carbonyl)oxybenzoic acid is Nc1ccc(OC(=O)c2ccc(O)c3cc4ccccc4cc23)c(C(=O)O)c1.
What is the InChIKey of 5-amino-2-(4-hydroxyanthracene-1-carbonyl)oxybenzoic acid?
The InChIKey is BYVAYHCINAIJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15NO5/c23-14-5-8-20(18(11-14)21(25)26)28-22(27)15-6-7-19(24)17-10-13-4-2-1-3-12(13)9-16(15)17/h1-11,24H,23H2,(H,25,26).
What are the key properties of 5-amino-2-(4-hydroxyanthracene-1-carbonyl)oxybenzoic acid?
5-amino-2-(4-hydroxyanthracene-1-carbonyl)oxybenzoic acid has a molecular weight of 373.36 g/mol, XLogP of 4.20, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(4-hydroxyanthracene-1-carbonyl)oxybenzoic acid is sourced from PubChem (CID 57046044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).