[2-[2-(1-iodo-2-methylpropoxy)-2-oxoethyl]phenyl] propanoate

C15H19IO4 — CID 172567257

IUPAC[2-[2-(1-iodo-2-methylpropoxy)-2-oxoethyl]phenyl] propanoate
SMILESCCC(=O)Oc1ccccc1CC(=O)OC(I)C(C)C
InChIInChI=1S/C15H19IO4/c1-4-13(17)19-12-8-6-5-7-11(12)9-14(18)20-15(16)10(2)3/h5-8,10,15H,4,9H2,1-3H3
InChIKeyJTPYWGNXNZBQPW-UHFFFAOYSA-N
MW390.22 g/mol
LogP3.50
Rot. Bonds6

About [2-[2-(1-iodo-2-methylpropoxy)-2-oxoethyl]phenyl] propanoate

[2-[2-(1-iodo-2-methylpropoxy)-2-oxoethyl]phenyl] propanoate (PubChem CID 172567257) has the molecular formula C15H19IO4 and a molecular weight of 390.22 g/mol. Its IUPAC name is [2-[2-(1-iodo-2-methylpropoxy)-2-oxoethyl]phenyl] propanoate.

Molecular Properties

Compound Name[2-[2-(1-iodo-2-methylpropoxy)-2-oxoethyl]phenyl] propanoate
PubChem CID172567257
Molecular FormulaC15H19IO4
Molecular Weight390.22 g/mol
Exact Mass390.03
IUPAC Name[2-[2-(1-iodo-2-methylpropoxy)-2-oxoethyl]phenyl] propanoate
SMILESCCC(=O)Oc1ccccc1CC(=O)OC(I)C(C)C
InChIInChI=1S/C15H19IO4/c1-4-13(17)19-12-8-6-5-7-11(12)9-14(18)20-15(16)10(2)3/h5-8,10,15H,4,9H2,1-3H3
InChIKeyJTPYWGNXNZBQPW-UHFFFAOYSA-N
XLogP3.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.22
LogP ≤ 53.50
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

[2-(hydroxymethyl)phenyl] propanoate
CID 57284127
[2-[2-(1-iodoethoxy)-2-oxoethyl]phenyl] benzoate
CID 172566863
(2-hexylphenyl) propanoate
CID 173224312
butan-2-yl 2-(2-methoxyphenyl)acetate
CID 177225373
(2-propanoyloxyphenyl) 2-methylbutanoate
CID 90024366
[2-(2-oxo-2-propan-2-yloxyethyl)phenyl] cyclohexanecarboxylate
CID 177226617
[2-(propan-2-ylamino)phenyl] propanoate
CID 166978043
[2-chloro-3-(2-methylpropyl)phenyl] propanoate
CID 67822208
[2-[(2-methylpropan-2-yl)oxy]phenyl] propanoate
CID 175303844
2-propanoyloxybenzoate
CID 23200401
(2-ethylphenyl) methyl carbonate
CID 67179071
4-(2-ethylphenoxy)-4-oxobutanoic acid
CID 54077022

Frequently Asked Questions

What is the IUPAC name of [2-[2-(1-iodo-2-methylpropoxy)-2-oxoethyl]phenyl] propanoate?
The IUPAC name of [2-[2-(1-iodo-2-methylpropoxy)-2-oxoethyl]phenyl] propanoate (CID 172567257) is [2-[2-(1-iodo-2-methylpropoxy)-2-oxoethyl]phenyl] propanoate.
What is the SMILES notation for [2-[2-(1-iodo-2-methylpropoxy)-2-oxoethyl]phenyl] propanoate?
The canonical SMILES for [2-[2-(1-iodo-2-methylpropoxy)-2-oxoethyl]phenyl] propanoate is CCC(=O)Oc1ccccc1CC(=O)OC(I)C(C)C.
What is the InChIKey of [2-[2-(1-iodo-2-methylpropoxy)-2-oxoethyl]phenyl] propanoate?
The InChIKey is JTPYWGNXNZBQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19IO4/c1-4-13(17)19-12-8-6-5-7-11(12)9-14(18)20-15(16)10(2)3/h5-8,10,15H,4,9H2,1-3H3.
What are the key properties of [2-[2-(1-iodo-2-methylpropoxy)-2-oxoethyl]phenyl] propanoate?
[2-[2-(1-iodo-2-methylpropoxy)-2-oxoethyl]phenyl] propanoate has a molecular weight of 390.22 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(1-iodo-2-methylpropoxy)-2-oxoethyl]phenyl] propanoate is sourced from PubChem (CID 172567257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).