ethyl (2S)-2-(8-iodo-4-methyl-2-oxochromen-7-yl)oxybutanoate

C16H17IO5 — CID 1369278

IUPACethyl (2S)-2-(8-iodo-4-methyl-2-oxochromen-7-yl)oxybutanoate
SMILESCCOC(=O)[C@H](CC)Oc1ccc2c(C)cc(=O)oc2c1I
InChIInChI=1S/C16H17IO5/c1-4-11(16(19)20-5-2)21-12-7-6-10-9(3)8-13(18)22-15(10)14(12)17/h6-8,11H,4-5H2,1-3H3/t11-/m0/s1
InChIKeyDNCXGZGNHNQYOV-NSHDSACASA-N
MW416.21 g/mol
LogP3.43
Rot. Bonds5

About ethyl (2S)-2-(8-iodo-4-methyl-2-oxochromen-7-yl)oxybutanoate

ethyl (2S)-2-(8-iodo-4-methyl-2-oxochromen-7-yl)oxybutanoate (PubChem CID 1369278) has the molecular formula C16H17IO5 and a molecular weight of 416.21 g/mol. Its IUPAC name is ethyl (2S)-2-(8-iodo-4-methyl-2-oxochromen-7-yl)oxybutanoate.

Molecular Properties

Compound Nameethyl (2S)-2-(8-iodo-4-methyl-2-oxochromen-7-yl)oxybutanoate
PubChem CID1369278
Molecular FormulaC16H17IO5
Molecular Weight416.21 g/mol
Exact Mass416.01
IUPAC Nameethyl (2S)-2-(8-iodo-4-methyl-2-oxochromen-7-yl)oxybutanoate
SMILESCCOC(=O)[C@H](CC)Oc1ccc2c(C)cc(=O)oc2c1I
InChIInChI=1S/C16H17IO5/c1-4-11(16(19)20-5-2)21-12-7-6-10-9(3)8-13(18)22-15(10)14(12)17/h6-8,11H,4-5H2,1-3H3/t11-/m0/s1
InChIKeyDNCXGZGNHNQYOV-NSHDSACASA-N
XLogP3.43
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.21
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(8-iodo-4-methyl-2-oxochromen-7-yl)oxybutanoate
CID 2885137
8-iodo-4-methyl-7-propoxychromen-2-one
CID 2209642
8-iodo-4-methyl-7-(2-oxopropoxy)chromen-2-one
CID 1369817
ethyl 2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxybutanoate
CID 2915646
ethyl 2-(4-methyl-2-oxo-8-propanoylchromen-7-yl)oxypropanoate
CID 4203795
ethyl 2-(2,4-dibromophenoxy)butanoate
CID 60730897
ethyl N-(4,8-dimethyl-2-oxochromen-7-yl)carbamate
CID 14690244
4,8-dimethyl-7-(3-oxobutan-2-yloxy)chromen-2-one
CID 4914824
2-(4-methyl-2-oxochromen-7-yl)oxybutanoic acid
CID 5006942
ethyl 2-(2-acetyl-4-bromophenoxy)butanoate
CID 64661751
ethyl 2-[5-(hydroxymethyl)-2-methoxyphenoxy]butanoate
CID 64662769
ethyl (2R)-2-(2,6-dimethylphenoxy)butanoate
CID 125470264

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(8-iodo-4-methyl-2-oxochromen-7-yl)oxybutanoate?
The IUPAC name of ethyl (2S)-2-(8-iodo-4-methyl-2-oxochromen-7-yl)oxybutanoate (CID 1369278) is ethyl (2S)-2-(8-iodo-4-methyl-2-oxochromen-7-yl)oxybutanoate.
What is the SMILES notation for ethyl (2S)-2-(8-iodo-4-methyl-2-oxochromen-7-yl)oxybutanoate?
The canonical SMILES for ethyl (2S)-2-(8-iodo-4-methyl-2-oxochromen-7-yl)oxybutanoate is CCOC(=O)[C@H](CC)Oc1ccc2c(C)cc(=O)oc2c1I.
What is the InChIKey of ethyl (2S)-2-(8-iodo-4-methyl-2-oxochromen-7-yl)oxybutanoate?
The InChIKey is DNCXGZGNHNQYOV-NSHDSACASA-N. The full InChI is InChI=1S/C16H17IO5/c1-4-11(16(19)20-5-2)21-12-7-6-10-9(3)8-13(18)22-15(10)14(12)17/h6-8,11H,4-5H2,1-3H3/t11-/m0/s1.
What are the key properties of ethyl (2S)-2-(8-iodo-4-methyl-2-oxochromen-7-yl)oxybutanoate?
ethyl (2S)-2-(8-iodo-4-methyl-2-oxochromen-7-yl)oxybutanoate has a molecular weight of 416.21 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(8-iodo-4-methyl-2-oxochromen-7-yl)oxybutanoate is sourced from PubChem (CID 1369278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).