(2-oxo-3,4-dihydrochromen-4-yl) 2-iodo-2-methylbutanoate

C14H15IO4 — CID 129168523

IUPAC(2-oxo-3,4-dihydrochromen-4-yl) 2-iodo-2-methylbutanoate
SMILESCCC(C)(I)C(=O)OC1CC(=O)Oc2ccccc21
InChIInChI=1S/C14H15IO4/c1-3-14(2,15)13(17)19-11-8-12(16)18-10-7-5-4-6-9(10)11/h4-7,11H,3,8H2,1-2H3
InChIKeyGKXDNMBAZLSPOL-UHFFFAOYSA-N
MW374.17 g/mol
LogP3.18
Rot. Bonds3

About (2-oxo-3,4-dihydrochromen-4-yl) 2-iodo-2-methylbutanoate

(2-oxo-3,4-dihydrochromen-4-yl) 2-iodo-2-methylbutanoate (PubChem CID 129168523) has the molecular formula C14H15IO4 and a molecular weight of 374.17 g/mol. Its IUPAC name is (2-oxo-3,4-dihydrochromen-4-yl) 2-iodo-2-methylbutanoate.

Molecular Properties

Compound Name(2-oxo-3,4-dihydrochromen-4-yl) 2-iodo-2-methylbutanoate
PubChem CID129168523
Molecular FormulaC14H15IO4
Molecular Weight374.17 g/mol
Exact Mass374.00
IUPAC Name(2-oxo-3,4-dihydrochromen-4-yl) 2-iodo-2-methylbutanoate
SMILESCCC(C)(I)C(=O)OC1CC(=O)Oc2ccccc21
InChIInChI=1S/C14H15IO4/c1-3-14(2,15)13(17)19-11-8-12(16)18-10-7-5-4-6-9(10)11/h4-7,11H,3,8H2,1-2H3
InChIKeyGKXDNMBAZLSPOL-UHFFFAOYSA-N
XLogP3.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.17
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Dihydrocoumarin
CID 660
3,4-Dihydro-6-methylcoumarin
CID 66708
ethyl 2-oxo-2H-chromene-3-carboxylate
CID 15800
2H-1-Benzopyran-3-carboxylic acid, 2-oxo-, propyl ester
CID 38280
3,4-Dihydro-4-methyl-2H-1-benzopyran-2-one
CID 95550
3-[Hydroxy(phenyl)methyl]-4-methoxychromen-2-one
CID 44317246
Methoxy-acetyl coumarine
CID 12499681
(6-Fluoro-4-hydroxy-2-methyl-chroman-4-yl)-acetic acid
CID 13850068
(6-Fluoro-4-hydroxy-2,3-dimethyl-chroman-4-yl)-acetic acid
CID 13850075
(2-Ethyl-6-fluoro-4-hydroxy-chroman-4-yl)-acetic acid
CID 13850078
(6-Fluoro-4-hydroxy-2-propyl-chroman-4-yl)-acetic acid
CID 14773437
(6-Fluoro-4-hydroxy-2-isopropyl-chroman-4-yl)-acetic acid
CID 44308834

Frequently Asked Questions

What is the IUPAC name of (2-oxo-3,4-dihydrochromen-4-yl) 2-iodo-2-methylbutanoate?
The IUPAC name of (2-oxo-3,4-dihydrochromen-4-yl) 2-iodo-2-methylbutanoate (CID 129168523) is (2-oxo-3,4-dihydrochromen-4-yl) 2-iodo-2-methylbutanoate.
What is the SMILES notation for (2-oxo-3,4-dihydrochromen-4-yl) 2-iodo-2-methylbutanoate?
The canonical SMILES for (2-oxo-3,4-dihydrochromen-4-yl) 2-iodo-2-methylbutanoate is CCC(C)(I)C(=O)OC1CC(=O)Oc2ccccc21.
What is the InChIKey of (2-oxo-3,4-dihydrochromen-4-yl) 2-iodo-2-methylbutanoate?
The InChIKey is GKXDNMBAZLSPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15IO4/c1-3-14(2,15)13(17)19-11-8-12(16)18-10-7-5-4-6-9(10)11/h4-7,11H,3,8H2,1-2H3.
What are the key properties of (2-oxo-3,4-dihydrochromen-4-yl) 2-iodo-2-methylbutanoate?
(2-oxo-3,4-dihydrochromen-4-yl) 2-iodo-2-methylbutanoate has a molecular weight of 374.17 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-3,4-dihydrochromen-4-yl) 2-iodo-2-methylbutanoate is sourced from PubChem (CID 129168523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).