1-(2,2-dimethoxyethyl)-6-methoxycarbonyl-4-oxo-5-phenylmethoxypyridine-3-carboxylic acid

C19H21NO8 — CID 134830452

IUPAC1-(2,2-dimethoxyethyl)-6-methoxycarbonyl-4-oxo-5-phenylmethoxypyridine-3-carboxylic acid
SMILESCOC(=O)c1c(OCc2ccccc2)c(=O)c(C(=O)O)cn1CC(OC)OC
InChIInChI=1S/C19H21NO8/c1-25-14(26-2)10-20-9-13(18(22)23)16(21)17(15(20)19(24)27-3)28-11-12-7-5-4-6-8-12/h4-9,14H,10-11H2,1-3H3,(H,22,23)
InChIKeyHDJZLVRNTJZNRI-UHFFFAOYSA-N
MW391.38 g/mol
LogP1.53
Rot. Bonds9

About 1-(2,2-dimethoxyethyl)-6-methoxycarbonyl-4-oxo-5-phenylmethoxypyridine-3-carboxylic acid

1-(2,2-dimethoxyethyl)-6-methoxycarbonyl-4-oxo-5-phenylmethoxypyridine-3-carboxylic acid (PubChem CID 134830452) has the molecular formula C19H21NO8 and a molecular weight of 391.38 g/mol. Its IUPAC name is 1-(2,2-dimethoxyethyl)-6-methoxycarbonyl-4-oxo-5-phenylmethoxypyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,2-dimethoxyethyl)-6-methoxycarbonyl-4-oxo-5-phenylmethoxypyridine-3-carboxylic acid
PubChem CID134830452
Molecular FormulaC19H21NO8
Molecular Weight391.38 g/mol
Exact Mass391.13
IUPAC Name1-(2,2-dimethoxyethyl)-6-methoxycarbonyl-4-oxo-5-phenylmethoxypyridine-3-carboxylic acid
SMILESCOC(=O)c1c(OCc2ccccc2)c(=O)c(C(=O)O)cn1CC(OC)OC
InChIInChI=1S/C19H21NO8/c1-25-14(26-2)10-20-9-13(18(22)23)16(21)17(15(20)19(24)27-3)28-11-12-7-5-4-6-8-12/h4-9,14H,10-11H2,1-3H3,(H,22,23)
InChIKeyHDJZLVRNTJZNRI-UHFFFAOYSA-N
XLogP1.53
TPSA113.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(2,2-dimethoxyethyl)-5-methoxy-6-methoxycarbonyl-4-oxopyridine-3-carboxylic acid
CID 53469000
methyl 5-carbamoyl-4-oxo-1-(2-oxopropyl)-3-phenylmethoxypyridine-2-carboxylate
CID 130400183
methyl 5-bromo-1-(2,3-dihydroxypropyl)-4-oxo-3-phenylmethoxypyridine-2-carboxylate
CID 58277229
methyl 5-[3-(4-fluorophenyl)propanoyl]-4-oxo-1-(2-oxoethyl)-3-phenylmethoxypyridine-2-carboxylate
CID 157330935
1-(2,2-dimethoxyethyl)-5-methoxy-4-oxo-6-(oxocarbamoyl)pyridine-3-carboxylic acid
CID 122417676
diethyl 4-oxo-1-(2-oxoethyl)-3-phenylmethoxypyridine-2,5-dicarboxylate
CID 129129880
methyl 6-formyl-4-oxo-5-phenylmethoxy-1H-pyridine-3-carboxylate
CID 59600568
[6-[(3-chlorophenyl)methylcarbamoyl]-1-(2,2-dimethoxyethyl)-4-oxo-5-phenylmethoxy-3-pyridinyl]carbamic acid
CID 21091367
methyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-1-ethyl-4-oxo-3-phenylmethoxypyridine-2-carboxylate
CID 145339515
4-methoxycarbonyl-2-methyl-3-phenylmethoxybenzoic acid
CID 90164151
methyl 5-carboxyoxy-1-(2,2-dimethoxyethyl)-3-methoxy-4-oxopyridine-2-carboxylate
CID 129018252
methyl 1-(2,2-dimethoxyethyl)-3-methoxy-4-oxopyridine-2-carboxylate
CID 129018248

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethoxyethyl)-6-methoxycarbonyl-4-oxo-5-phenylmethoxypyridine-3-carboxylic acid?
The IUPAC name of 1-(2,2-dimethoxyethyl)-6-methoxycarbonyl-4-oxo-5-phenylmethoxypyridine-3-carboxylic acid (CID 134830452) is 1-(2,2-dimethoxyethyl)-6-methoxycarbonyl-4-oxo-5-phenylmethoxypyridine-3-carboxylic acid.
What is the SMILES notation for 1-(2,2-dimethoxyethyl)-6-methoxycarbonyl-4-oxo-5-phenylmethoxypyridine-3-carboxylic acid?
The canonical SMILES for 1-(2,2-dimethoxyethyl)-6-methoxycarbonyl-4-oxo-5-phenylmethoxypyridine-3-carboxylic acid is COC(=O)c1c(OCc2ccccc2)c(=O)c(C(=O)O)cn1CC(OC)OC.
What is the InChIKey of 1-(2,2-dimethoxyethyl)-6-methoxycarbonyl-4-oxo-5-phenylmethoxypyridine-3-carboxylic acid?
The InChIKey is HDJZLVRNTJZNRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO8/c1-25-14(26-2)10-20-9-13(18(22)23)16(21)17(15(20)19(24)27-3)28-11-12-7-5-4-6-8-12/h4-9,14H,10-11H2,1-3H3,(H,22,23).
What are the key properties of 1-(2,2-dimethoxyethyl)-6-methoxycarbonyl-4-oxo-5-phenylmethoxypyridine-3-carboxylic acid?
1-(2,2-dimethoxyethyl)-6-methoxycarbonyl-4-oxo-5-phenylmethoxypyridine-3-carboxylic acid has a molecular weight of 391.38 g/mol, XLogP of 1.53, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethoxyethyl)-6-methoxycarbonyl-4-oxo-5-phenylmethoxypyridine-3-carboxylic acid is sourced from PubChem (CID 134830452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).