(2,6-dimethyl-4-nitrophenyl) 2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]-7-methoxy-10-methylacridin-10-ium-9-carboxylate

C30H26N3O10+ — CID 91233177

IUPAC(2,6-dimethyl-4-nitrophenyl) 2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]-7-methoxy-10-methylacridin-10-ium-9-carboxylate
SMILESCOc1ccc2c(c1)c(C(=O)Oc1c(C)cc([N+](=O)[O-])cc1C)c1cc(OCC(=O)On3c(O)ccc3O)ccc1[n+]2C
InChIInChI=1S/C30H25N3O10/c1-16-11-18(33(38)39)12-17(2)29(16)42-30(37)28-21-13-19(40-4)5-7-23(21)31(3)24-8-6-20(14-22(24)28)41-15-27(36)43-32-25(34)9-10-26(32)35/h5-14,37H,15H2,1-4H3/p+1
InChIKeyQYNVQKWQUDGKLX-UHFFFAOYSA-O
MW588.55 g/mol
LogP3.82
Rot. Bonds8

About (2,6-dimethyl-4-nitrophenyl) 2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]-7-methoxy-10-methylacridin-10-ium-9-carboxylate

(2,6-dimethyl-4-nitrophenyl) 2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]-7-methoxy-10-methylacridin-10-ium-9-carboxylate (PubChem CID 91233177) has the molecular formula C30H26N3O10+ and a molecular weight of 588.55 g/mol. Its IUPAC name is (2,6-dimethyl-4-nitrophenyl) 2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]-7-methoxy-10-methylacridin-10-ium-9-carboxylate.

Molecular Properties

Compound Name(2,6-dimethyl-4-nitrophenyl) 2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]-7-methoxy-10-methylacridin-10-ium-9-carboxylate
PubChem CID91233177
Molecular FormulaC30H26N3O10+
Molecular Weight588.55 g/mol
Exact Mass588.16
IUPAC Name(2,6-dimethyl-4-nitrophenyl) 2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]-7-methoxy-10-methylacridin-10-ium-9-carboxylate
SMILESCOc1ccc2c(c1)c(C(=O)Oc1c(C)cc([N+](=O)[O-])cc1C)c1cc(OCC(=O)On3c(O)ccc3O)ccc1[n+]2C
InChIInChI=1S/C30H25N3O10/c1-16-11-18(33(38)39)12-17(2)29(16)42-30(37)28-21-13-19(40-4)5-7-23(21)31(3)24-8-6-20(14-22(24)28)41-15-27(36)43-32-25(34)9-10-26(32)35/h5-14,37H,15H2,1-4H3/p+1
InChIKeyQYNVQKWQUDGKLX-UHFFFAOYSA-O
XLogP3.82
TPSA163.47 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.55
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze (2,6-dimethyl-4-nitrophenyl) 2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]-7-methoxy-10-methylacridin-10-ium-9-carboxylate with MolForge

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Related Compounds

[9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-7-methoxy-10-methylacridin-10-ium-2-yl] phosphate
CID 21043505
(4-nitrophenyl) 10-methylacridin-10-ium-9-carboxylate
CID 15869224
(4-bromo-2,6-dimethylphenyl) 2-(3-methyl-4-nitrophenoxy)acetate
CID 1406967
2-(3-methoxyphenoxy)-1,3-dimethyl-5-nitrobenzene
CID 152649454
2-(4-methoxyphenoxy)-3-methyl-5-nitrobenzonitrile
CID 59942419
1-(3-methoxyphenyl)-2-(4-nitrophenoxy)ethanone
CID 898904
(4-methoxycarbonyl-2,6-dimethylphenyl) 2-hydroxy-7-methoxyacridine-9-carboxylate
CID 88878421
methyl 4-[2-(2-methyl-5-nitroanilino)-2-oxoethoxy]benzoate
CID 7965140
N'-[2-(3,4-dimethylphenoxy)acetyl]-4-nitrobenzohydrazide
CID 3154306
2-ethoxy-1,3-dimethyl-5-nitrobenzene
CID 13343824
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 4-methoxybenzoate
CID 7861709
3-[(2,6-dimethyl-4-nitrophenyl)methoxy]-5-hydroxy-4-methoxybenzoic acid
CID 170609245

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethyl-4-nitrophenyl) 2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]-7-methoxy-10-methylacridin-10-ium-9-carboxylate?
The IUPAC name of (2,6-dimethyl-4-nitrophenyl) 2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]-7-methoxy-10-methylacridin-10-ium-9-carboxylate (CID 91233177) is (2,6-dimethyl-4-nitrophenyl) 2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]-7-methoxy-10-methylacridin-10-ium-9-carboxylate.
What is the SMILES notation for (2,6-dimethyl-4-nitrophenyl) 2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]-7-methoxy-10-methylacridin-10-ium-9-carboxylate?
The canonical SMILES for (2,6-dimethyl-4-nitrophenyl) 2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]-7-methoxy-10-methylacridin-10-ium-9-carboxylate is COc1ccc2c(c1)c(C(=O)Oc1c(C)cc([N+](=O)[O-])cc1C)c1cc(OCC(=O)On3c(O)ccc3O)ccc1[n+]2C.
What is the InChIKey of (2,6-dimethyl-4-nitrophenyl) 2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]-7-methoxy-10-methylacridin-10-ium-9-carboxylate?
The InChIKey is QYNVQKWQUDGKLX-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H25N3O10/c1-16-11-18(33(38)39)12-17(2)29(16)42-30(37)28-21-13-19(40-4)5-7-23(21)31(3)24-8-6-20(14-22(24)28)41-15-27(36)43-32-25(34)9-10-26(32)35/h5-14,37H,15H2,1-4H3/p+1.
What are the key properties of (2,6-dimethyl-4-nitrophenyl) 2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]-7-methoxy-10-methylacridin-10-ium-9-carboxylate?
(2,6-dimethyl-4-nitrophenyl) 2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]-7-methoxy-10-methylacridin-10-ium-9-carboxylate has a molecular weight of 588.55 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethyl-4-nitrophenyl) 2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]-7-methoxy-10-methylacridin-10-ium-9-carboxylate is sourced from PubChem (CID 91233177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).