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

C21H13Cl2FN2O3 — CID 138657982

IUPAC2-[3,4-dichloro-6-(4-fluoroanilino)-9-oxoacridin-10-yl]acetic acid
SMILESO=C(O)Cn1c2cc(Nc3ccc(F)cc3)ccc2c(=O)c2ccc(Cl)c(Cl)c21
InChIInChI=1S/C21H13Cl2FN2O3/c22-16-8-7-15-20(19(16)23)26(10-18(27)28)17-9-13(5-6-14(17)21(15)29)25-12-3-1-11(24)2-4-12/h1-9,25H,10H2,(H,27,28)
InChIKeyYDGRLBZFUZAGFC-UHFFFAOYSA-N
MW431.25 g/mol
LogP5.43
Rot. Bonds4

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

2-[3,4-dichloro-6-(4-fluoroanilino)-9-oxoacridin-10-yl]acetic acid (PubChem CID 138657982) has the molecular formula C21H13Cl2FN2O3 and a molecular weight of 431.25 g/mol. Its IUPAC name is 2-[3,4-dichloro-6-(4-fluoroanilino)-9-oxoacridin-10-yl]acetic acid.

Molecular Properties

Compound Name2-[3,4-dichloro-6-(4-fluoroanilino)-9-oxoacridin-10-yl]acetic acid
PubChem CID138657982
Molecular FormulaC21H13Cl2FN2O3
Molecular Weight431.25 g/mol
Exact Mass430.03
IUPAC Name2-[3,4-dichloro-6-(4-fluoroanilino)-9-oxoacridin-10-yl]acetic acid
SMILESO=C(O)Cn1c2cc(Nc3ccc(F)cc3)ccc2c(=O)c2ccc(Cl)c(Cl)c21
InChIInChI=1S/C21H13Cl2FN2O3/c22-16-8-7-15-20(19(16)23)26(10-18(27)28)17-9-13(5-6-14(17)21(15)29)25-12-3-1-11(24)2-4-12/h1-9,25H,10H2,(H,27,28)
InChIKeyYDGRLBZFUZAGFC-UHFFFAOYSA-N
XLogP5.43
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.25
LogP ≤ 55.43
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-fluoroanilino)-9-oxoacridin-10-yl]acetic acid?
The IUPAC name of 2-[3,4-dichloro-6-(4-fluoroanilino)-9-oxoacridin-10-yl]acetic acid (CID 138657982) is 2-[3,4-dichloro-6-(4-fluoroanilino)-9-oxoacridin-10-yl]acetic acid.
What is the SMILES notation for 2-[3,4-dichloro-6-(4-fluoroanilino)-9-oxoacridin-10-yl]acetic acid?
The canonical SMILES for 2-[3,4-dichloro-6-(4-fluoroanilino)-9-oxoacridin-10-yl]acetic acid is O=C(O)Cn1c2cc(Nc3ccc(F)cc3)ccc2c(=O)c2ccc(Cl)c(Cl)c21.
What is the InChIKey of 2-[3,4-dichloro-6-(4-fluoroanilino)-9-oxoacridin-10-yl]acetic acid?
The InChIKey is YDGRLBZFUZAGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2FN2O3/c22-16-8-7-15-20(19(16)23)26(10-18(27)28)17-9-13(5-6-14(17)21(15)29)25-12-3-1-11(24)2-4-12/h1-9,25H,10H2,(H,27,28).
What are the key properties of 2-[3,4-dichloro-6-(4-fluoroanilino)-9-oxoacridin-10-yl]acetic acid?
2-[3,4-dichloro-6-(4-fluoroanilino)-9-oxoacridin-10-yl]acetic acid has a molecular weight of 431.25 g/mol, XLogP of 5.43, 4 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-fluoroanilino)-9-oxoacridin-10-yl]acetic acid is sourced from PubChem (CID 138657982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).