(4-chlorophenyl) 10-methylacridin-10-ium-9-carboxylate

C21H15ClNO2+ — CID 4090268

IUPAC(4-chlorophenyl) 10-methylacridin-10-ium-9-carboxylate
SMILESC[n+]1c2ccccc2c(C(=O)Oc2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C21H15ClNO2/c1-23-18-8-4-2-6-16(18)20(17-7-3-5-9-19(17)23)21(24)25-15-12-10-14(22)11-13-15/h2-13H,1H3/q+1
InChIKeyBLDFGMRDAJOHNC-UHFFFAOYSA-N
MW348.81 g/mol
LogP4.69
Rot. Bonds2

About (4-chlorophenyl) 10-methylacridin-10-ium-9-carboxylate

(4-chlorophenyl) 10-methylacridin-10-ium-9-carboxylate (PubChem CID 4090268) has the molecular formula C21H15ClNO2+ and a molecular weight of 348.81 g/mol. Its IUPAC name is (4-chlorophenyl) 10-methylacridin-10-ium-9-carboxylate.

Molecular Properties

Compound Name(4-chlorophenyl) 10-methylacridin-10-ium-9-carboxylate
PubChem CID4090268
Molecular FormulaC21H15ClNO2+
Molecular Weight348.81 g/mol
Exact Mass348.08
IUPAC Name(4-chlorophenyl) 10-methylacridin-10-ium-9-carboxylate
SMILESC[n+]1c2ccccc2c(C(=O)Oc2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C21H15ClNO2/c1-23-18-8-4-2-6-16(18)20(17-7-3-5-9-19(17)23)21(24)25-15-12-10-14(22)11-13-15/h2-13H,1H3/q+1
InChIKeyBLDFGMRDAJOHNC-UHFFFAOYSA-N
XLogP4.69
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.81
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(4-methylphenyl) 10-methylacridin-10-ium-9-carboxylate
CID 162192051
disodium;[4-(10-methylacridin-10-ium-9-carbonyl)oxyphenyl] phosphate
CID 21043493
(4-nitrophenyl) 10-methylacridin-10-ium-9-carboxylate
CID 15869224
[4-(2-hydrazinyl-2-oxoethyl)phenyl] 10-methylacridin-10-ium-9-carboxylate
CID 59984058
phenyl 10-methyl-2-phosphonooxyacridin-10-ium-9-carboxylate
CID 21043485
(4-chlorophenyl) acridine-9-carboxylate
CID 609870
(2-ethylphenyl) 10-methylacridin-10-ium-9-carboxylate
CID 102474340
(2,4,6-trichlorophenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate
CID 18923170
phenyl 10-(2-methanidylpropan-2-yl)acridin-10-ium-9-carboxylate
CID 172523828
CID 15229707
CID 15229707
10-methylacridin-10-ium-9-carboxylic acid;yttrium
CID 167515495
[4-[3-oxo-3-(2-oxopyrrolidin-1-yl)oxypropyl]phenyl] 10-methylacridin-10-ium-9-carboxylate
CID 71433921

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 10-methylacridin-10-ium-9-carboxylate?
The IUPAC name of (4-chlorophenyl) 10-methylacridin-10-ium-9-carboxylate (CID 4090268) is (4-chlorophenyl) 10-methylacridin-10-ium-9-carboxylate.
What is the SMILES notation for (4-chlorophenyl) 10-methylacridin-10-ium-9-carboxylate?
The canonical SMILES for (4-chlorophenyl) 10-methylacridin-10-ium-9-carboxylate is C[n+]1c2ccccc2c(C(=O)Oc2ccc(Cl)cc2)c2ccccc21.
What is the InChIKey of (4-chlorophenyl) 10-methylacridin-10-ium-9-carboxylate?
The InChIKey is BLDFGMRDAJOHNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClNO2/c1-23-18-8-4-2-6-16(18)20(17-7-3-5-9-19(17)23)21(24)25-15-12-10-14(22)11-13-15/h2-13H,1H3/q+1.
What are the key properties of (4-chlorophenyl) 10-methylacridin-10-ium-9-carboxylate?
(4-chlorophenyl) 10-methylacridin-10-ium-9-carboxylate has a molecular weight of 348.81 g/mol, XLogP of 4.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) 10-methylacridin-10-ium-9-carboxylate is sourced from PubChem (CID 4090268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).