benzyl 2-(10-methylacridin-10-ium-9-yl)-2-oxoacetate

C23H18NO3+ — CID 89172589

IUPACbenzyl 2-(10-methylacridin-10-ium-9-yl)-2-oxoacetate
SMILESC[n+]1c2ccccc2c(C(=O)C(=O)OCc2ccccc2)c2ccccc21
InChIInChI=1S/C23H18NO3/c1-24-19-13-7-5-11-17(19)21(18-12-6-8-14-20(18)24)22(25)23(26)27-15-16-9-3-2-4-10-16/h2-14H,15H2,1H3/q+1
InChIKeyUHISHDJOTDUCHG-UHFFFAOYSA-N
MW356.40 g/mol
LogP3.74
Rot. Bonds4

About benzyl 2-(10-methylacridin-10-ium-9-yl)-2-oxoacetate

benzyl 2-(10-methylacridin-10-ium-9-yl)-2-oxoacetate (PubChem CID 89172589) has the molecular formula C23H18NO3+ and a molecular weight of 356.40 g/mol. Its IUPAC name is benzyl 2-(10-methylacridin-10-ium-9-yl)-2-oxoacetate.

Molecular Properties

Compound Namebenzyl 2-(10-methylacridin-10-ium-9-yl)-2-oxoacetate
PubChem CID89172589
Molecular FormulaC23H18NO3+
Molecular Weight356.40 g/mol
Exact Mass356.13
IUPAC Namebenzyl 2-(10-methylacridin-10-ium-9-yl)-2-oxoacetate
SMILESC[n+]1c2ccccc2c(C(=O)C(=O)OCc2ccccc2)c2ccccc21
InChIInChI=1S/C23H18NO3/c1-24-19-13-7-5-11-17(19)21(18-12-6-8-14-20(18)24)22(25)23(26)27-15-16-9-3-2-4-10-16/h2-14H,15H2,1H3/q+1
InChIKeyUHISHDJOTDUCHG-UHFFFAOYSA-N
XLogP3.74
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

(2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 10-methylacridin-10-ium-9-carboxylate
CID 14855202
10-methylacridin-10-ium-9-carboxylic acid;yttrium
CID 167515495
benzyl 2-methylprop-2-enoate;butane
CID 174907722
dimethyl 2-[4-[1,3-dioxo-1,3-bis(phenylmethoxy)propan-2-ylidene]cyclohexa-2,5-dien-1-ylidene]propanedioate
CID 101114631
benzyl 2-naphthalen-2-yl-2-oxoacetate
CID 18370584
benzyl 2-chloro-2-oxoacetate
CID 11019858
2-oxo-2-phenylmethoxyethaneperoxoic acid
CID 88728266
benzyl 2-methylprop-2-enoate;hydrofluoride
CID 161313656
benzyl acetate
CID 8785
benzyl methylphosphanylformate
CID 146418354
benzyl 2-chloro-2-hydroxyiminoacetate
CID 6823766
[4-(2-hydrazinyl-2-oxoethyl)phenyl] 10-methylacridin-10-ium-9-carboxylate
CID 59984058

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(10-methylacridin-10-ium-9-yl)-2-oxoacetate?
The IUPAC name of benzyl 2-(10-methylacridin-10-ium-9-yl)-2-oxoacetate (CID 89172589) is benzyl 2-(10-methylacridin-10-ium-9-yl)-2-oxoacetate.
What is the SMILES notation for benzyl 2-(10-methylacridin-10-ium-9-yl)-2-oxoacetate?
The canonical SMILES for benzyl 2-(10-methylacridin-10-ium-9-yl)-2-oxoacetate is C[n+]1c2ccccc2c(C(=O)C(=O)OCc2ccccc2)c2ccccc21.
What is the InChIKey of benzyl 2-(10-methylacridin-10-ium-9-yl)-2-oxoacetate?
The InChIKey is UHISHDJOTDUCHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18NO3/c1-24-19-13-7-5-11-17(19)21(18-12-6-8-14-20(18)24)22(25)23(26)27-15-16-9-3-2-4-10-16/h2-14H,15H2,1H3/q+1.
What are the key properties of benzyl 2-(10-methylacridin-10-ium-9-yl)-2-oxoacetate?
benzyl 2-(10-methylacridin-10-ium-9-yl)-2-oxoacetate has a molecular weight of 356.40 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(10-methylacridin-10-ium-9-yl)-2-oxoacetate is sourced from PubChem (CID 89172589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).