3-(3-methoxy-4-nitrobenzoyl)-2-methyl-6-phenylmethoxyindolizine-1-carboxylic acid

C25H20N2O7 — CID 68849170

IUPAC3-(3-methoxy-4-nitrobenzoyl)-2-methyl-6-phenylmethoxyindolizine-1-carboxylic acid
SMILESCOc1cc(C(=O)c2c(C)c(C(=O)O)c3ccc(OCc4ccccc4)cn23)ccc1[N+](=O)[O-]
InChIInChI=1S/C25H20N2O7/c1-15-22(25(29)30)20-11-9-18(34-14-16-6-4-3-5-7-16)13-26(20)23(15)24(28)17-8-10-19(27(31)32)21(12-17)33-2/h3-13H,14H2,1-2H3,(H,29,30)
InChIKeyFMRZLJQNBLULTI-UHFFFAOYSA-N
MW460.44 g/mol
LogP4.67
Rot. Bonds8

About 3-(3-methoxy-4-nitrobenzoyl)-2-methyl-6-phenylmethoxyindolizine-1-carboxylic acid

3-(3-methoxy-4-nitrobenzoyl)-2-methyl-6-phenylmethoxyindolizine-1-carboxylic acid (PubChem CID 68849170) has the molecular formula C25H20N2O7 and a molecular weight of 460.44 g/mol. Its IUPAC name is 3-(3-methoxy-4-nitrobenzoyl)-2-methyl-6-phenylmethoxyindolizine-1-carboxylic acid.

Molecular Properties

Compound Name3-(3-methoxy-4-nitrobenzoyl)-2-methyl-6-phenylmethoxyindolizine-1-carboxylic acid
PubChem CID68849170
Molecular FormulaC25H20N2O7
Molecular Weight460.44 g/mol
Exact Mass460.13
IUPAC Name3-(3-methoxy-4-nitrobenzoyl)-2-methyl-6-phenylmethoxyindolizine-1-carboxylic acid
SMILESCOc1cc(C(=O)c2c(C)c(C(=O)O)c3ccc(OCc4ccccc4)cn23)ccc1[N+](=O)[O-]
InChIInChI=1S/C25H20N2O7/c1-15-22(25(29)30)20-11-9-18(34-14-16-6-4-3-5-7-16)13-26(20)23(15)24(28)17-8-10-19(27(31)32)21(12-17)33-2/h3-13H,14H2,1-2H3,(H,29,30)
InChIKeyFMRZLJQNBLULTI-UHFFFAOYSA-N
XLogP4.67
TPSA120.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.44
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(3-methoxy-4-nitrobenzoyl)-1-(4-methoxyphenyl)-2-methylindolizine-6-carboxamide
CID 68849141
[3-(3-methoxy-4-nitrobenzoyl)-2-methylindolizin-1-yl]carbamic acid
CID 141077322
[7-amino-3-(3-methoxy-4-nitrobenzoyl)-2-methylindolizin-1-yl] 2-phenylacetate
CID 151633631
N-[3-(3-methoxy-4-nitrobenzoyl)-2-methylindolizin-1-yl]acetamide
CID 68710035
bis(3-nitro-4-phenylmethoxyphenyl)methanone
CID 21234669
[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]-(4-phenylmethoxyphenyl)methanone
CID 2969584
1-O-ethyl 2-O-(2-nitro-5-phenylmethoxyphenyl) oxalate
CID 11725097
[2-oxo-2-(4-phenylmethoxyphenyl)ethyl] 3-methyl-4-nitrobenzoate
CID 1421535
2-(3-methoxy-4-nitrophenyl)-1-phenylethanone
CID 63676279
3-[(4-methylphenyl)methoxy]-4-nitrobenzoic acid
CID 45446282
2-nitro-4-phenylmethoxybenzoic acid
CID 23545885
2-methyl-6-phenylmethoxyindolizine-3-carboxylic acid
CID 170347171

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxy-4-nitrobenzoyl)-2-methyl-6-phenylmethoxyindolizine-1-carboxylic acid?
The IUPAC name of 3-(3-methoxy-4-nitrobenzoyl)-2-methyl-6-phenylmethoxyindolizine-1-carboxylic acid (CID 68849170) is 3-(3-methoxy-4-nitrobenzoyl)-2-methyl-6-phenylmethoxyindolizine-1-carboxylic acid.
What is the SMILES notation for 3-(3-methoxy-4-nitrobenzoyl)-2-methyl-6-phenylmethoxyindolizine-1-carboxylic acid?
The canonical SMILES for 3-(3-methoxy-4-nitrobenzoyl)-2-methyl-6-phenylmethoxyindolizine-1-carboxylic acid is COc1cc(C(=O)c2c(C)c(C(=O)O)c3ccc(OCc4ccccc4)cn23)ccc1[N+](=O)[O-].
What is the InChIKey of 3-(3-methoxy-4-nitrobenzoyl)-2-methyl-6-phenylmethoxyindolizine-1-carboxylic acid?
The InChIKey is FMRZLJQNBLULTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O7/c1-15-22(25(29)30)20-11-9-18(34-14-16-6-4-3-5-7-16)13-26(20)23(15)24(28)17-8-10-19(27(31)32)21(12-17)33-2/h3-13H,14H2,1-2H3,(H,29,30).
What are the key properties of 3-(3-methoxy-4-nitrobenzoyl)-2-methyl-6-phenylmethoxyindolizine-1-carboxylic acid?
3-(3-methoxy-4-nitrobenzoyl)-2-methyl-6-phenylmethoxyindolizine-1-carboxylic acid has a molecular weight of 460.44 g/mol, XLogP of 4.67, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxy-4-nitrobenzoyl)-2-methyl-6-phenylmethoxyindolizine-1-carboxylic acid is sourced from PubChem (CID 68849170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).