2-ethoxy-4-(2-ethoxy-2-oxoacetyl)-6-iodo-3-methoxycarbonyl-5-methylbenzoic acid

C16H17IO8 — CID 174568531

IUPAC2-ethoxy-4-(2-ethoxy-2-oxoacetyl)-6-iodo-3-methoxycarbonyl-5-methylbenzoic acid
SMILESCCOC(=O)C(=O)c1c(C)c(I)c(C(=O)O)c(OCC)c1C(=O)OC
InChIInChI=1S/C16H17IO8/c1-5-24-13-9(15(21)23-4)8(12(18)16(22)25-6-2)7(3)11(17)10(13)14(19)20/h5-6H2,1-4H3,(H,19,20)
InChIKeyNDDHPHPQZMIKJO-UHFFFAOYSA-N
MW464.21 g/mol
LogP2.23
Rot. Bonds7

About 2-ethoxy-4-(2-ethoxy-2-oxoacetyl)-6-iodo-3-methoxycarbonyl-5-methylbenzoic acid

2-ethoxy-4-(2-ethoxy-2-oxoacetyl)-6-iodo-3-methoxycarbonyl-5-methylbenzoic acid (PubChem CID 174568531) has the molecular formula C16H17IO8 and a molecular weight of 464.21 g/mol. Its IUPAC name is 2-ethoxy-4-(2-ethoxy-2-oxoacetyl)-6-iodo-3-methoxycarbonyl-5-methylbenzoic acid.

Molecular Properties

Compound Name2-ethoxy-4-(2-ethoxy-2-oxoacetyl)-6-iodo-3-methoxycarbonyl-5-methylbenzoic acid
PubChem CID174568531
Molecular FormulaC16H17IO8
Molecular Weight464.21 g/mol
Exact Mass464.00
IUPAC Name2-ethoxy-4-(2-ethoxy-2-oxoacetyl)-6-iodo-3-methoxycarbonyl-5-methylbenzoic acid
SMILESCCOC(=O)C(=O)c1c(C)c(I)c(C(=O)O)c(OCC)c1C(=O)OC
InChIInChI=1S/C16H17IO8/c1-5-24-13-9(15(21)23-4)8(12(18)16(22)25-6-2)7(3)11(17)10(13)14(19)20/h5-6H2,1-4H3,(H,19,20)
InChIKeyNDDHPHPQZMIKJO-UHFFFAOYSA-N
XLogP2.23
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.21
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

6-[2-carboxy-3-ethoxycarbonyl-4,5-bis(methoxycarbonyl)-6-(2,3,4,5,6-pentacarboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid
CID 174945648
3-ethoxy-2-hydroxy-4,5,6-triiodobenzoic acid
CID 87859607
2,3,4,5-tetraethoxy-6-hydroxybenzoic acid
CID 87861005
2,5-dimethyl-3,6-dipropoxyterephthalic acid
CID 58825396
2,3,4-triethoxy-5,6-dihydroxybenzoic acid
CID 87861037
2-(3-aminopropyl)-3,5,6-triethoxyterephthalic acid
CID 172709282
ethyl 2-(3,6-dimethoxy-2-methylphenyl)-2-oxoacetate
CID 117383449
ethyl 2-(2,6-dimethoxy-3,5-dimethyl-4-pyridinyl)-2-oxoacetate
CID 142050209
1-O-methyl 3-O-pentyl 2-ethoxyazulene-1,3-dicarboxylate
CID 141346801
ethyl 2-(2-ethoxy-3,5-difluorophenyl)-2-oxoacetate
CID 91656339
4-ethoxy-3,5-diiodobenzoic acid
CID 91972425
dimethyl 1-(2-ethoxy-2-oxoacetyl)pyrrolo[1,2-f]phenanthridine-2,3-dicarboxylate
CID 72945857

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-4-(2-ethoxy-2-oxoacetyl)-6-iodo-3-methoxycarbonyl-5-methylbenzoic acid?
The IUPAC name of 2-ethoxy-4-(2-ethoxy-2-oxoacetyl)-6-iodo-3-methoxycarbonyl-5-methylbenzoic acid (CID 174568531) is 2-ethoxy-4-(2-ethoxy-2-oxoacetyl)-6-iodo-3-methoxycarbonyl-5-methylbenzoic acid.
What is the SMILES notation for 2-ethoxy-4-(2-ethoxy-2-oxoacetyl)-6-iodo-3-methoxycarbonyl-5-methylbenzoic acid?
The canonical SMILES for 2-ethoxy-4-(2-ethoxy-2-oxoacetyl)-6-iodo-3-methoxycarbonyl-5-methylbenzoic acid is CCOC(=O)C(=O)c1c(C)c(I)c(C(=O)O)c(OCC)c1C(=O)OC.
What is the InChIKey of 2-ethoxy-4-(2-ethoxy-2-oxoacetyl)-6-iodo-3-methoxycarbonyl-5-methylbenzoic acid?
The InChIKey is NDDHPHPQZMIKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17IO8/c1-5-24-13-9(15(21)23-4)8(12(18)16(22)25-6-2)7(3)11(17)10(13)14(19)20/h5-6H2,1-4H3,(H,19,20).
What are the key properties of 2-ethoxy-4-(2-ethoxy-2-oxoacetyl)-6-iodo-3-methoxycarbonyl-5-methylbenzoic acid?
2-ethoxy-4-(2-ethoxy-2-oxoacetyl)-6-iodo-3-methoxycarbonyl-5-methylbenzoic acid has a molecular weight of 464.21 g/mol, XLogP of 2.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-4-(2-ethoxy-2-oxoacetyl)-6-iodo-3-methoxycarbonyl-5-methylbenzoic acid is sourced from PubChem (CID 174568531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).