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

C23H23Cl2NO3 — CID 138658416

IUPAC2-[3,4-dichloro-6-(4,4-dimethylcyclohexyl)-9-oxoacridin-10-yl]acetic acid
SMILESCC1(C)CCC(c2ccc3c(=O)c4ccc(Cl)c(Cl)c4n(CC(=O)O)c3c2)CC1
InChIInChI=1S/C23H23Cl2NO3/c1-23(2)9-7-13(8-10-23)14-3-4-15-18(11-14)26(12-19(27)28)21-16(22(15)29)5-6-17(24)20(21)25/h3-6,11,13H,7-10,12H2,1-2H3,(H,27,28)
InChIKeyVTWRQUSVUPYVFO-UHFFFAOYSA-N
MW432.35 g/mol
LogP6.23
Rot. Bonds3

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

2-[3,4-dichloro-6-(4,4-dimethylcyclohexyl)-9-oxoacridin-10-yl]acetic acid (PubChem CID 138658416) has the molecular formula C23H23Cl2NO3 and a molecular weight of 432.35 g/mol. Its IUPAC name is 2-[3,4-dichloro-6-(4,4-dimethylcyclohexyl)-9-oxoacridin-10-yl]acetic acid.

Molecular Properties

Compound Name2-[3,4-dichloro-6-(4,4-dimethylcyclohexyl)-9-oxoacridin-10-yl]acetic acid
PubChem CID138658416
Molecular FormulaC23H23Cl2NO3
Molecular Weight432.35 g/mol
Exact Mass431.11
IUPAC Name2-[3,4-dichloro-6-(4,4-dimethylcyclohexyl)-9-oxoacridin-10-yl]acetic acid
SMILESCC1(C)CCC(c2ccc3c(=O)c4ccc(Cl)c(Cl)c4n(CC(=O)O)c3c2)CC1
InChIInChI=1S/C23H23Cl2NO3/c1-23(2)9-7-13(8-10-23)14-3-4-15-18(11-14)26(12-19(27)28)21-16(22(15)29)5-6-17(24)20(21)25/h3-6,11,13H,7-10,12H2,1-2H3,(H,27,28)
InChIKeyVTWRQUSVUPYVFO-UHFFFAOYSA-N
XLogP6.23
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.35
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(4,4-dimethylcyclohexyl)-9-oxoacridin-10-yl]acetic acid?
The IUPAC name of 2-[3,4-dichloro-6-(4,4-dimethylcyclohexyl)-9-oxoacridin-10-yl]acetic acid (CID 138658416) is 2-[3,4-dichloro-6-(4,4-dimethylcyclohexyl)-9-oxoacridin-10-yl]acetic acid.
What is the SMILES notation for 2-[3,4-dichloro-6-(4,4-dimethylcyclohexyl)-9-oxoacridin-10-yl]acetic acid?
The canonical SMILES for 2-[3,4-dichloro-6-(4,4-dimethylcyclohexyl)-9-oxoacridin-10-yl]acetic acid is CC1(C)CCC(c2ccc3c(=O)c4ccc(Cl)c(Cl)c4n(CC(=O)O)c3c2)CC1.
What is the InChIKey of 2-[3,4-dichloro-6-(4,4-dimethylcyclohexyl)-9-oxoacridin-10-yl]acetic acid?
The InChIKey is VTWRQUSVUPYVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2NO3/c1-23(2)9-7-13(8-10-23)14-3-4-15-18(11-14)26(12-19(27)28)21-16(22(15)29)5-6-17(24)20(21)25/h3-6,11,13H,7-10,12H2,1-2H3,(H,27,28).
What are the key properties of 2-[3,4-dichloro-6-(4,4-dimethylcyclohexyl)-9-oxoacridin-10-yl]acetic acid?
2-[3,4-dichloro-6-(4,4-dimethylcyclohexyl)-9-oxoacridin-10-yl]acetic acid has a molecular weight of 432.35 g/mol, XLogP of 6.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4-dichloro-6-(4,4-dimethylcyclohexyl)-9-oxoacridin-10-yl]acetic acid is sourced from PubChem (CID 138658416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).