2-methylindolizine;2,3,4,5-tetrachloro-6-[4-(diethylamino)benzoyl]benzoic acid

C27H24Cl4N2O3 — CID 163936899

IUPAC2-methylindolizine;2,3,4,5-tetrachloro-6-[4-(diethylamino)benzoyl]benzoic acid
SMILESCCN(CC)c1ccc(C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)O)cc1.Cc1cc2ccccn2c1
InChIInChI=1S/C18H15Cl4NO3.C9H9N/c1-3-23(4-2)10-7-5-9(6-8-10)17(24)11-12(18(25)26)14(20)16(22)15(21)13(11)19;1-8-6-9-4-2-3-5-10(9)7-8/h5-8H,3-4H2,1-2H3,(H,25,26);2-7H,1H3
InChIKeyRNPGSYHMYFKTRF-UHFFFAOYSA-N
MW566.31 g/mol
LogP8.32
Rot. Bonds6

About 2-methylindolizine;2,3,4,5-tetrachloro-6-[4-(diethylamino)benzoyl]benzoic acid

2-methylindolizine;2,3,4,5-tetrachloro-6-[4-(diethylamino)benzoyl]benzoic acid (PubChem CID 163936899) has the molecular formula C27H24Cl4N2O3 and a molecular weight of 566.31 g/mol. Its IUPAC name is 2-methylindolizine;2,3,4,5-tetrachloro-6-[4-(diethylamino)benzoyl]benzoic acid.

Molecular Properties

Compound Name2-methylindolizine;2,3,4,5-tetrachloro-6-[4-(diethylamino)benzoyl]benzoic acid
PubChem CID163936899
Molecular FormulaC27H24Cl4N2O3
Molecular Weight566.31 g/mol
Exact Mass564.05
IUPAC Name2-methylindolizine;2,3,4,5-tetrachloro-6-[4-(diethylamino)benzoyl]benzoic acid
SMILESCCN(CC)c1ccc(C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)O)cc1.Cc1cc2ccccn2c1
InChIInChI=1S/C18H15Cl4NO3.C9H9N/c1-3-23(4-2)10-7-5-9(6-8-10)17(24)11-12(18(25)26)14(20)16(22)15(21)13(11)19;1-8-6-9-4-2-3-5-10(9)7-8/h5-8H,3-4H2,1-2H3,(H,25,26);2-7H,1H3
InChIKeyRNPGSYHMYFKTRF-UHFFFAOYSA-N
XLogP8.32
TPSA62.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.31
LogP ≤ 58.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

[2-(diethylamino)phenyl]-phenylmethanone;2-phenylindolizine
CID 20536957
3-[4-(diethylamino)benzoyl]indolizine-1-carboxylic acid
CID 170530658
bis[4-(diethylamino)phenyl]methanone;bis[4-(dimethylamino)phenyl]methanone;diphenylmethanone
CID 161451495
[4-(diethylamino)phenyl]-phenylmethanone;phenyl-(4-phenylphenyl)methanone
CID 175454528
[4-[2-[4-(diethylamino)phenyl]ethenyl]phenyl]-phenylmethanone
CID 141211346
[1-[4-(diethylamino)phenyl]indolizin-3-yl]-phenylmethanone
CID 170222441
2-(1-ethyl-2-methylindole-3-carbonyl)pyridine-3-carboxylic acid;2-methylindolizine
CID 163563895
1-[2-benzoyl-5-(diethylamino)phenyl]ethanone
CID 151104618
2-(4-chlorobenzoyl)-N-[4-(diethylamino)phenyl]benzamide
CID 11841270
[4-(diethylamino)phenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 79030131
3-chloro-4-[(N-ethylanilino)methyl]benzoic acid
CID 102669786
2-chloro-5-(diethylamino)benzoic acid
CID 79695041

Frequently Asked Questions

What is the IUPAC name of 2-methylindolizine;2,3,4,5-tetrachloro-6-[4-(diethylamino)benzoyl]benzoic acid?
The IUPAC name of 2-methylindolizine;2,3,4,5-tetrachloro-6-[4-(diethylamino)benzoyl]benzoic acid (CID 163936899) is 2-methylindolizine;2,3,4,5-tetrachloro-6-[4-(diethylamino)benzoyl]benzoic acid.
What is the SMILES notation for 2-methylindolizine;2,3,4,5-tetrachloro-6-[4-(diethylamino)benzoyl]benzoic acid?
The canonical SMILES for 2-methylindolizine;2,3,4,5-tetrachloro-6-[4-(diethylamino)benzoyl]benzoic acid is CCN(CC)c1ccc(C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)O)cc1.Cc1cc2ccccn2c1.
What is the InChIKey of 2-methylindolizine;2,3,4,5-tetrachloro-6-[4-(diethylamino)benzoyl]benzoic acid?
The InChIKey is RNPGSYHMYFKTRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl4NO3.C9H9N/c1-3-23(4-2)10-7-5-9(6-8-10)17(24)11-12(18(25)26)14(20)16(22)15(21)13(11)19;1-8-6-9-4-2-3-5-10(9)7-8/h5-8H,3-4H2,1-2H3,(H,25,26);2-7H,1H3.
What are the key properties of 2-methylindolizine;2,3,4,5-tetrachloro-6-[4-(diethylamino)benzoyl]benzoic acid?
2-methylindolizine;2,3,4,5-tetrachloro-6-[4-(diethylamino)benzoyl]benzoic acid has a molecular weight of 566.31 g/mol, XLogP of 8.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylindolizine;2,3,4,5-tetrachloro-6-[4-(diethylamino)benzoyl]benzoic acid is sourced from PubChem (CID 163936899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).