2-(3-chloro-4-ethyl-6-methyl-9-oxoacridin-10-yl)acetic acid;2-(5-ethyl-3-methyl-9-oxoacridin-10-yl)acetic acid

C36H33ClN2O6 — CID 164986153

IUPAC2-(3-chloro-4-ethyl-6-methyl-9-oxoacridin-10-yl)acetic acid;2-(5-ethyl-3-methyl-9-oxoacridin-10-yl)acetic acid
SMILESCCc1c(Cl)ccc2c(=O)c3ccc(C)cc3n(CC(=O)O)c12.CCc1cccc2c(=O)c3ccc(C)cc3n(CC(=O)O)c12
InChIInChI=1S/C18H16ClNO3.C18H17NO3/c1-3-11-14(19)7-6-13-17(11)20(9-16(21)22)15-8-10(2)4-5-12(15)18(13)23;1-3-12-5-4-6-14-17(12)19(10-16(20)21)15-9-11(2)7-8-13(15)18(14)22/h4-8H,3,9H2,1-2H3,(H,21,22);4-9H,3,10H2,1-2H3,(H,20,21)
InChIKeyGEMDATRAUFOKIL-UHFFFAOYSA-N
MW625.12 g/mol
LogP6.87
Rot. Bonds6

About 2-(3-chloro-4-ethyl-6-methyl-9-oxoacridin-10-yl)acetic acid;2-(5-ethyl-3-methyl-9-oxoacridin-10-yl)acetic acid

2-(3-chloro-4-ethyl-6-methyl-9-oxoacridin-10-yl)acetic acid;2-(5-ethyl-3-methyl-9-oxoacridin-10-yl)acetic acid (PubChem CID 164986153) has the molecular formula C36H33ClN2O6 and a molecular weight of 625.12 g/mol. Its IUPAC name is 2-(3-chloro-4-ethyl-6-methyl-9-oxoacridin-10-yl)acetic acid;2-(5-ethyl-3-methyl-9-oxoacridin-10-yl)acetic acid.

Molecular Properties

Compound Name2-(3-chloro-4-ethyl-6-methyl-9-oxoacridin-10-yl)acetic acid;2-(5-ethyl-3-methyl-9-oxoacridin-10-yl)acetic acid
PubChem CID164986153
Molecular FormulaC36H33ClN2O6
Molecular Weight625.12 g/mol
Exact Mass624.20
IUPAC Name2-(3-chloro-4-ethyl-6-methyl-9-oxoacridin-10-yl)acetic acid;2-(5-ethyl-3-methyl-9-oxoacridin-10-yl)acetic acid
SMILESCCc1c(Cl)ccc2c(=O)c3ccc(C)cc3n(CC(=O)O)c12.CCc1cccc2c(=O)c3ccc(C)cc3n(CC(=O)O)c12
InChIInChI=1S/C18H16ClNO3.C18H17NO3/c1-3-11-14(19)7-6-13-17(11)20(9-16(21)22)15-8-10(2)4-5-12(15)18(13)23;1-3-12-5-4-6-14-17(12)19(10-16(20)21)15-9-11(2)7-8-13(15)18(14)22/h4-8H,3,9H2,1-2H3,(H,21,22);4-9H,3,10H2,1-2H3,(H,20,21)
InChIKeyGEMDATRAUFOKIL-UHFFFAOYSA-N
XLogP6.87
TPSA118.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.12
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-chloro-4-(cyclopropylmethoxy)-6-methyl-9-oxoacridin-10-yl]acetic acid
CID 138658249
2-(5,6-dichloro-2,3-dimethyl-9-oxoacridin-10-yl)acetic acid
CID 138658409
2-[4-(dimethylamino)-3,6-dimethyl-9-oxoacridin-10-yl]acetic acid
CID 138657985
2-(4-chloro-2-methyl-9-oxoacridin-10-yl)acetic acid
CID 138657966
2-(3-chloro-4-methoxy-6-methyl-9-oxoacridin-10-yl)acetic acid;2-(3-chloro-4-methoxy-6-methyl-9-oxoacridin-10-yl)-N-methoxyacetamide;O-methylhydroxylamine;hydrochloride
CID 159639466
2-[3-chloro-4-(dimethylamino)-6-methyl-9-oxoacridin-10-yl]-N-isocyanoacetamide
CID 164822564
2-(3-chloro-4,5-dimethoxy-9-oxoacridin-10-yl)acetic acid
CID 138658423
2-[3-chloro-6-(4-hydroxyphenyl)-4-methylsulfanyl-9-oxoacridin-10-yl]acetic acid
CID 138658157
2-[3-chloro-4-(dimethylamino)-9-oxo-6-prop-1-en-2-ylacridin-10-yl]acetic acid
CID 155297661
2-(6-tert-butyl-3-chloro-9-oxo-4-propan-2-ylsulfanylacridin-10-yl)acetic acid
CID 138657930
ethyl 2-[6-chloro-5-(dimethylamino)-2-methyl-9-oxoacridin-10-yl]acetate
CID 155297681
2-[3,4-dichloro-6-(cyclopenten-1-yl)-9-oxoacridin-10-yl]acetic acid
CID 138658347

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-ethyl-6-methyl-9-oxoacridin-10-yl)acetic acid;2-(5-ethyl-3-methyl-9-oxoacridin-10-yl)acetic acid?
The IUPAC name of 2-(3-chloro-4-ethyl-6-methyl-9-oxoacridin-10-yl)acetic acid;2-(5-ethyl-3-methyl-9-oxoacridin-10-yl)acetic acid (CID 164986153) is 2-(3-chloro-4-ethyl-6-methyl-9-oxoacridin-10-yl)acetic acid;2-(5-ethyl-3-methyl-9-oxoacridin-10-yl)acetic acid.
What is the SMILES notation for 2-(3-chloro-4-ethyl-6-methyl-9-oxoacridin-10-yl)acetic acid;2-(5-ethyl-3-methyl-9-oxoacridin-10-yl)acetic acid?
The canonical SMILES for 2-(3-chloro-4-ethyl-6-methyl-9-oxoacridin-10-yl)acetic acid;2-(5-ethyl-3-methyl-9-oxoacridin-10-yl)acetic acid is CCc1c(Cl)ccc2c(=O)c3ccc(C)cc3n(CC(=O)O)c12.CCc1cccc2c(=O)c3ccc(C)cc3n(CC(=O)O)c12.
What is the InChIKey of 2-(3-chloro-4-ethyl-6-methyl-9-oxoacridin-10-yl)acetic acid;2-(5-ethyl-3-methyl-9-oxoacridin-10-yl)acetic acid?
The InChIKey is GEMDATRAUFOKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO3.C18H17NO3/c1-3-11-14(19)7-6-13-17(11)20(9-16(21)22)15-8-10(2)4-5-12(15)18(13)23;1-3-12-5-4-6-14-17(12)19(10-16(20)21)15-9-11(2)7-8-13(15)18(14)22/h4-8H,3,9H2,1-2H3,(H,21,22);4-9H,3,10H2,1-2H3,(H,20,21).
What are the key properties of 2-(3-chloro-4-ethyl-6-methyl-9-oxoacridin-10-yl)acetic acid;2-(5-ethyl-3-methyl-9-oxoacridin-10-yl)acetic acid?
2-(3-chloro-4-ethyl-6-methyl-9-oxoacridin-10-yl)acetic acid;2-(5-ethyl-3-methyl-9-oxoacridin-10-yl)acetic acid has a molecular weight of 625.12 g/mol, XLogP of 6.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-ethyl-6-methyl-9-oxoacridin-10-yl)acetic acid;2-(5-ethyl-3-methyl-9-oxoacridin-10-yl)acetic acid is sourced from PubChem (CID 164986153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).