2-[3,4-dichloro-6-(4-hydroxyphenyl)-9-oxoacridin-10-yl]acetic acid

C21H13Cl2NO4 — CID 138657911

IUPAC2-[3,4-dichloro-6-(4-hydroxyphenyl)-9-oxoacridin-10-yl]acetic acid
SMILESO=C(O)Cn1c2cc(-c3ccc(O)cc3)ccc2c(=O)c2ccc(Cl)c(Cl)c21
InChIInChI=1S/C21H13Cl2NO4/c22-16-8-7-15-20(19(16)23)24(10-18(26)27)17-9-12(3-6-14(17)21(15)28)11-1-4-13(25)5-2-11/h1-9,25H,10H2,(H,26,27)
InChIKeyIPEMYJKYYWLTNJ-UHFFFAOYSA-N
MW414.24 g/mol
LogP4.92
Rot. Bonds3

About 2-[3,4-dichloro-6-(4-hydroxyphenyl)-9-oxoacridin-10-yl]acetic acid

2-[3,4-dichloro-6-(4-hydroxyphenyl)-9-oxoacridin-10-yl]acetic acid (PubChem CID 138657911) has the molecular formula C21H13Cl2NO4 and a molecular weight of 414.24 g/mol. Its IUPAC name is 2-[3,4-dichloro-6-(4-hydroxyphenyl)-9-oxoacridin-10-yl]acetic acid.

Molecular Properties

Compound Name2-[3,4-dichloro-6-(4-hydroxyphenyl)-9-oxoacridin-10-yl]acetic acid
PubChem CID138657911
Molecular FormulaC21H13Cl2NO4
Molecular Weight414.24 g/mol
Exact Mass413.02
IUPAC Name2-[3,4-dichloro-6-(4-hydroxyphenyl)-9-oxoacridin-10-yl]acetic acid
SMILESO=C(O)Cn1c2cc(-c3ccc(O)cc3)ccc2c(=O)c2ccc(Cl)c(Cl)c21
InChIInChI=1S/C21H13Cl2NO4/c22-16-8-7-15-20(19(16)23)24(10-18(26)27)17-9-12(3-6-14(17)21(15)28)11-1-4-13(25)5-2-11/h1-9,25H,10H2,(H,26,27)
InChIKeyIPEMYJKYYWLTNJ-UHFFFAOYSA-N
XLogP4.92
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.24
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3,4-dichloro-6-(4-hydroxyphenyl)-9-oxoacridin-10-yl]acetic acid?
The IUPAC name of 2-[3,4-dichloro-6-(4-hydroxyphenyl)-9-oxoacridin-10-yl]acetic acid (CID 138657911) is 2-[3,4-dichloro-6-(4-hydroxyphenyl)-9-oxoacridin-10-yl]acetic acid.
What is the SMILES notation for 2-[3,4-dichloro-6-(4-hydroxyphenyl)-9-oxoacridin-10-yl]acetic acid?
The canonical SMILES for 2-[3,4-dichloro-6-(4-hydroxyphenyl)-9-oxoacridin-10-yl]acetic acid is O=C(O)Cn1c2cc(-c3ccc(O)cc3)ccc2c(=O)c2ccc(Cl)c(Cl)c21.
What is the InChIKey of 2-[3,4-dichloro-6-(4-hydroxyphenyl)-9-oxoacridin-10-yl]acetic acid?
The InChIKey is IPEMYJKYYWLTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2NO4/c22-16-8-7-15-20(19(16)23)24(10-18(26)27)17-9-12(3-6-14(17)21(15)28)11-1-4-13(25)5-2-11/h1-9,25H,10H2,(H,26,27).
What are the key properties of 2-[3,4-dichloro-6-(4-hydroxyphenyl)-9-oxoacridin-10-yl]acetic acid?
2-[3,4-dichloro-6-(4-hydroxyphenyl)-9-oxoacridin-10-yl]acetic acid has a molecular weight of 414.24 g/mol, XLogP of 4.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4-dichloro-6-(4-hydroxyphenyl)-9-oxoacridin-10-yl]acetic acid is sourced from PubChem (CID 138657911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).