2-[5,6-dichloro-2-(5,5-dimethylcyclohexen-1-yl)-9-oxoacridin-10-yl]acetic acid

C23H21Cl2NO3 — CID 138657877

IUPAC2-[5,6-dichloro-2-(5,5-dimethylcyclohexen-1-yl)-9-oxoacridin-10-yl]acetic acid
SMILESCC1(C)CCC=C(c2ccc3c(c2)c(=O)c2ccc(Cl)c(Cl)c2n3CC(=O)O)C1
InChIInChI=1S/C23H21Cl2NO3/c1-23(2)9-3-4-14(11-23)13-5-8-18-16(10-13)22(29)15-6-7-17(24)20(25)21(15)26(18)12-19(27)28/h4-8,10H,3,9,11-12H2,1-2H3,(H,27,28)
InChIKeyOBMBPARIGOIHJP-UHFFFAOYSA-N
MW430.33 g/mol
LogP6.14
Rot. Bonds3

About 2-[5,6-dichloro-2-(5,5-dimethylcyclohexen-1-yl)-9-oxoacridin-10-yl]acetic acid

2-[5,6-dichloro-2-(5,5-dimethylcyclohexen-1-yl)-9-oxoacridin-10-yl]acetic acid (PubChem CID 138657877) has the molecular formula C23H21Cl2NO3 and a molecular weight of 430.33 g/mol. Its IUPAC name is 2-[5,6-dichloro-2-(5,5-dimethylcyclohexen-1-yl)-9-oxoacridin-10-yl]acetic acid.

Molecular Properties

Compound Name2-[5,6-dichloro-2-(5,5-dimethylcyclohexen-1-yl)-9-oxoacridin-10-yl]acetic acid
PubChem CID138657877
Molecular FormulaC23H21Cl2NO3
Molecular Weight430.33 g/mol
Exact Mass429.09
IUPAC Name2-[5,6-dichloro-2-(5,5-dimethylcyclohexen-1-yl)-9-oxoacridin-10-yl]acetic acid
SMILESCC1(C)CCC=C(c2ccc3c(c2)c(=O)c2ccc(Cl)c(Cl)c2n3CC(=O)O)C1
InChIInChI=1S/C23H21Cl2NO3/c1-23(2)9-3-4-14(11-23)13-5-8-18-16(10-13)22(29)15-6-7-17(24)20(25)21(15)26(18)12-19(27)28/h4-8,10H,3,9,11-12H2,1-2H3,(H,27,28)
InChIKeyOBMBPARIGOIHJP-UHFFFAOYSA-N
XLogP6.14
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.33
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[5,6-dichloro-2-(5,5-dimethylcyclohexen-1-yl)-9-oxoacridin-10-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3E)-8-chloro-3-[(4-methylphenyl)methylidene]-4-oxo-2H-quinolin-1-yl]acetic acid
CID 76308062
2-[(3E)-8-chloro-3-[(3-methylphenyl)methylidene]-4-oxo-2H-quinolin-1-yl]acetic acid
CID 76326123
2-[(3E)-3-[(2-chlorophenyl)methylidene]-8-methyl-4-oxo-2H-quinolin-1-yl]acetic acid
CID 76326127
2-[(3E)-3-[(4-chlorophenyl)methylidene]-6-methyl-4-oxo-2H-quinolin-1-yl]acetic acid
CID 76329728
2-(3,4-Dichloro-6-fluoro-9-oxoacridin-10-yl)acetic acid
CID 138657954
2-(5,6-Dichloro-1-fluoro-9-oxoacridin-10-yl)acetic acid
CID 138658092
2-(4-Chloro-3-fluoro-9-oxoacridin-10-yl)acetic acid
CID 138658340
2-(5,6-Dichloro-3-fluoro-2-methyl-9-oxoacridin-10-yl)acetic acid
CID 138658406
2-(3-Chloro-4-fluoro-9-oxoacridin-10-yl)acetic acid
CID 138658751
2-(5-Chloro-3-methyl-9-oxoacridin-10-yl)acetic acid
CID 138658212
2-(4-Chloro-3,6-difluoro-9-oxoacridin-10-yl)acetic acid
CID 138657970
2-[3,4-Dichloro-6-(4-fluoroanilino)-9-oxoacridin-10-yl]acetic acid
CID 138657982

Frequently Asked Questions

What is the IUPAC name of 2-[5,6-dichloro-2-(5,5-dimethylcyclohexen-1-yl)-9-oxoacridin-10-yl]acetic acid?
The IUPAC name of 2-[5,6-dichloro-2-(5,5-dimethylcyclohexen-1-yl)-9-oxoacridin-10-yl]acetic acid (CID 138657877) is 2-[5,6-dichloro-2-(5,5-dimethylcyclohexen-1-yl)-9-oxoacridin-10-yl]acetic acid.
What is the SMILES notation for 2-[5,6-dichloro-2-(5,5-dimethylcyclohexen-1-yl)-9-oxoacridin-10-yl]acetic acid?
The canonical SMILES for 2-[5,6-dichloro-2-(5,5-dimethylcyclohexen-1-yl)-9-oxoacridin-10-yl]acetic acid is CC1(C)CCC=C(c2ccc3c(c2)c(=O)c2ccc(Cl)c(Cl)c2n3CC(=O)O)C1.
What is the InChIKey of 2-[5,6-dichloro-2-(5,5-dimethylcyclohexen-1-yl)-9-oxoacridin-10-yl]acetic acid?
The InChIKey is OBMBPARIGOIHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2NO3/c1-23(2)9-3-4-14(11-23)13-5-8-18-16(10-13)22(29)15-6-7-17(24)20(25)21(15)26(18)12-19(27)28/h4-8,10H,3,9,11-12H2,1-2H3,(H,27,28).
What are the key properties of 2-[5,6-dichloro-2-(5,5-dimethylcyclohexen-1-yl)-9-oxoacridin-10-yl]acetic acid?
2-[5,6-dichloro-2-(5,5-dimethylcyclohexen-1-yl)-9-oxoacridin-10-yl]acetic acid has a molecular weight of 430.33 g/mol, XLogP of 6.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,6-dichloro-2-(5,5-dimethylcyclohexen-1-yl)-9-oxoacridin-10-yl]acetic acid is sourced from PubChem (CID 138657877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).