ethyl 4-(2-fluoro-4-iodoanilino)-1-[2-(oxan-2-yloxy)ethyl]-6-oxopyridine-3-carboxylate

C21H24FIN2O5 — CID 23630801

IUPACethyl 4-(2-fluoro-4-iodoanilino)-1-[2-(oxan-2-yloxy)ethyl]-6-oxopyridine-3-carboxylate
SMILESCCOC(=O)c1cn(CCOC2CCCCO2)c(=O)cc1Nc1ccc(I)cc1F
InChIInChI=1S/C21H24FIN2O5/c1-2-28-21(27)15-13-25(8-10-30-20-5-3-4-9-29-20)19(26)12-18(15)24-17-7-6-14(23)11-16(17)22/h6-7,11-13,20,24H,2-5,8-10H2,1H3
InChIKeyNUEIEFXPUKLDIF-UHFFFAOYSA-N
MW530.33 g/mol
LogP4.06
Rot. Bonds8

About ethyl 4-(2-fluoro-4-iodoanilino)-1-[2-(oxan-2-yloxy)ethyl]-6-oxopyridine-3-carboxylate

ethyl 4-(2-fluoro-4-iodoanilino)-1-[2-(oxan-2-yloxy)ethyl]-6-oxopyridine-3-carboxylate (PubChem CID 23630801) has the molecular formula C21H24FIN2O5 and a molecular weight of 530.33 g/mol. Its IUPAC name is ethyl 4-(2-fluoro-4-iodoanilino)-1-[2-(oxan-2-yloxy)ethyl]-6-oxopyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-fluoro-4-iodoanilino)-1-[2-(oxan-2-yloxy)ethyl]-6-oxopyridine-3-carboxylate
PubChem CID23630801
Molecular FormulaC21H24FIN2O5
Molecular Weight530.33 g/mol
Exact Mass530.07
IUPAC Nameethyl 4-(2-fluoro-4-iodoanilino)-1-[2-(oxan-2-yloxy)ethyl]-6-oxopyridine-3-carboxylate
SMILESCCOC(=O)c1cn(CCOC2CCCCO2)c(=O)cc1Nc1ccc(I)cc1F
InChIInChI=1S/C21H24FIN2O5/c1-2-28-21(27)15-13-25(8-10-30-20-5-3-4-9-29-20)19(26)12-18(15)24-17-7-6-14(23)11-16(17)22/h6-7,11-13,20,24H,2-5,8-10H2,1H3
InChIKeyNUEIEFXPUKLDIF-UHFFFAOYSA-N
XLogP4.06
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.33
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-methyl-6-oxopyridine-3-carboxamide
CID 11213014
5-bromo-1-[2-(oxan-2-yloxy)ethyl]pyridin-2-one
CID 172614475
ethyl 2-[3-(oxan-2-yloxy)propyl]pyrazole-3-carboxylate
CID 166889045
ethyl 2-chloro-6-(2-fluoro-4-iodoanilino)-1,3-dimethyl-2H-pyridine-5-carboxylate
CID 141242231
3-(2-fluoro-4-iodoanilino)-N-[2-(oxan-2-yl)ethoxy]pyridine-4-carboxamide
CID 143220424
4-(5-fluoro-4-methyl-2-oxo-1-pyridinyl)-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
CID 153343303
ethyl 6-cyano-2-(2-fluoro-4-iodoanilino)-5-methylpyridine-3-carboxylate
CID 141427172
5-[3-[(1S)-1-(dimethylamino)ethyl]-3-hydroxyazetidine-1-carbonyl]-4-(2-fluoro-4-iodoanilino)-1-methylpyridin-2-one
CID 59469169
ethyl 6-(2-fluoro-4-iodoanilino)-3-methyl-4-oxo-5H-furo[3,2-c]pyridine-7-carboxylate
CID 141423481
2-[4-(2-fluoro-4-iodoanilino)-5-(3-hydroxypropylcarbamoyl)-2-oxo-1-pyridinyl]acetic acid
CID 11283221
methyl 4-(ethylamino)-3-[2-(oxan-2-yloxy)ethoxy]benzoate
CID 126507881
5-chloro-N-(2-ethoxyethoxy)-4-fluoro-2-(2-fluoro-4-iodoanilino)benzamide
CID 22286574

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-fluoro-4-iodoanilino)-1-[2-(oxan-2-yloxy)ethyl]-6-oxopyridine-3-carboxylate?
The IUPAC name of ethyl 4-(2-fluoro-4-iodoanilino)-1-[2-(oxan-2-yloxy)ethyl]-6-oxopyridine-3-carboxylate (CID 23630801) is ethyl 4-(2-fluoro-4-iodoanilino)-1-[2-(oxan-2-yloxy)ethyl]-6-oxopyridine-3-carboxylate.
What is the SMILES notation for ethyl 4-(2-fluoro-4-iodoanilino)-1-[2-(oxan-2-yloxy)ethyl]-6-oxopyridine-3-carboxylate?
The canonical SMILES for ethyl 4-(2-fluoro-4-iodoanilino)-1-[2-(oxan-2-yloxy)ethyl]-6-oxopyridine-3-carboxylate is CCOC(=O)c1cn(CCOC2CCCCO2)c(=O)cc1Nc1ccc(I)cc1F.
What is the InChIKey of ethyl 4-(2-fluoro-4-iodoanilino)-1-[2-(oxan-2-yloxy)ethyl]-6-oxopyridine-3-carboxylate?
The InChIKey is NUEIEFXPUKLDIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FIN2O5/c1-2-28-21(27)15-13-25(8-10-30-20-5-3-4-9-29-20)19(26)12-18(15)24-17-7-6-14(23)11-16(17)22/h6-7,11-13,20,24H,2-5,8-10H2,1H3.
What are the key properties of ethyl 4-(2-fluoro-4-iodoanilino)-1-[2-(oxan-2-yloxy)ethyl]-6-oxopyridine-3-carboxylate?
ethyl 4-(2-fluoro-4-iodoanilino)-1-[2-(oxan-2-yloxy)ethyl]-6-oxopyridine-3-carboxylate has a molecular weight of 530.33 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-fluoro-4-iodoanilino)-1-[2-(oxan-2-yloxy)ethyl]-6-oxopyridine-3-carboxylate is sourced from PubChem (CID 23630801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).