2-(9-phenoxycarbonylacridin-10-ium-10-yl)acetic acid bromide

C22H16BrNO4 — CID 19364939

IUPAC2-(9-phenoxycarbonylacridin-10-ium-10-yl)acetic acid bromide
SMILESO=C(O)C[n+]1c2ccccc2c(C(=O)Oc2ccccc2)c2ccccc21.[Br-]
InChIInChI=1S/C22H15NO4.BrH/c24-20(25)14-23-18-12-6-4-10-16(18)21(17-11-5-7-13-19(17)23)22(26)27-15-8-2-1-3-9-15;/h1-13H,14H2;1H
InChIKeyIKONHKRHWLOMQO-UHFFFAOYSA-N
MW438.28 g/mol
LogP0.59
Rot. Bonds4

About 2-(9-phenoxycarbonylacridin-10-ium-10-yl)acetic acid bromide

2-(9-phenoxycarbonylacridin-10-ium-10-yl)acetic acid bromide (PubChem CID 19364939) has the molecular formula C22H16BrNO4 and a molecular weight of 438.28 g/mol. Its IUPAC name is 2-(9-phenoxycarbonylacridin-10-ium-10-yl)acetic acid bromide.

Molecular Properties

Compound Name2-(9-phenoxycarbonylacridin-10-ium-10-yl)acetic acid bromide
PubChem CID19364939
Molecular FormulaC22H16BrNO4
Molecular Weight438.28 g/mol
Exact Mass437.03
IUPAC Name2-(9-phenoxycarbonylacridin-10-ium-10-yl)acetic acid bromide
SMILESO=C(O)C[n+]1c2ccccc2c(C(=O)Oc2ccccc2)c2ccccc21.[Br-]
InChIInChI=1S/C22H15NO4.BrH/c24-20(25)14-23-18-12-6-4-10-16(18)21(17-11-5-7-13-19(17)23)22(26)27-15-8-2-1-3-9-15;/h1-13H,14H2;1H
InChIKeyIKONHKRHWLOMQO-UHFFFAOYSA-N
XLogP0.59
TPSA67.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.28
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

3-(9-phenoxycarbonylacridin-10-ium-10-yl)propane-1-sulfonic acid
CID 154449006
2-[9-(2-methylphenoxy)carbonylacridin-10-ium-10-yl]acetic acid;trifluoromethanesulfonate
CID 15250604
phenyl 10-(2-methanidylpropan-2-yl)acridin-10-ium-9-carboxylate
CID 172523828
2-[9-(4-fluoro-2-methylphenoxy)carbonylacridin-10-ium-10-yl]acetic acid;trifluoromethanesulfonate
CID 23358385
diphenyl naphthalene-1,2-dicarboxylate
CID 22408719
(4-methylphenyl) 10-methylacridin-10-ium-9-carboxylate
CID 162192051
4-(2-hydroxy-9-phenoxycarbonylacridin-10-ium-10-yl)butane-1-sulfonate
CID 172843279
(4-chlorophenyl) 10-methylacridin-10-ium-9-carboxylate
CID 4090268
4-(2-methoxy-9-phenoxycarbonylacridin-10-ium-10-yl)butane-1-sulfonate
CID 172860519
phenyl 10-methyl-2-phosphonooxyacridin-10-ium-9-carboxylate
CID 21043485
phenyl 2-sulfanylnaphthalene-1-carboxylate
CID 91253104
[4-(2-hydrazinyl-2-oxoethyl)phenyl] 10-methylacridin-10-ium-9-carboxylate
CID 59984058

Frequently Asked Questions

What is the IUPAC name of 2-(9-phenoxycarbonylacridin-10-ium-10-yl)acetic acid bromide?
The IUPAC name of 2-(9-phenoxycarbonylacridin-10-ium-10-yl)acetic acid bromide (CID 19364939) is 2-(9-phenoxycarbonylacridin-10-ium-10-yl)acetic acid bromide.
What is the SMILES notation for 2-(9-phenoxycarbonylacridin-10-ium-10-yl)acetic acid bromide?
The canonical SMILES for 2-(9-phenoxycarbonylacridin-10-ium-10-yl)acetic acid bromide is O=C(O)C[n+]1c2ccccc2c(C(=O)Oc2ccccc2)c2ccccc21.[Br-].
What is the InChIKey of 2-(9-phenoxycarbonylacridin-10-ium-10-yl)acetic acid bromide?
The InChIKey is IKONHKRHWLOMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15NO4.BrH/c24-20(25)14-23-18-12-6-4-10-16(18)21(17-11-5-7-13-19(17)23)22(26)27-15-8-2-1-3-9-15;/h1-13H,14H2;1H.
What are the key properties of 2-(9-phenoxycarbonylacridin-10-ium-10-yl)acetic acid bromide?
2-(9-phenoxycarbonylacridin-10-ium-10-yl)acetic acid bromide has a molecular weight of 438.28 g/mol, XLogP of 0.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-phenoxycarbonylacridin-10-ium-10-yl)acetic acid bromide is sourced from PubChem (CID 19364939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).