2-[2-(3-iodo-5-methoxy-4-propoxyphenyl)-2-oxoethyl]hexanoic acid

C18H25IO5 — CID 67904196

IUPAC2-[2-(3-iodo-5-methoxy-4-propoxyphenyl)-2-oxoethyl]hexanoic acid
SMILESCCCCC(CC(=O)c1cc(I)c(OCCC)c(OC)c1)C(=O)O
InChIInChI=1S/C18H25IO5/c1-4-6-7-12(18(21)22)10-15(20)13-9-14(19)17(24-8-5-2)16(11-13)23-3/h9,11-12H,4-8,10H2,1-3H3,(H,21,22)
InChIKeyARADDVWBGVJCEI-UHFFFAOYSA-N
MW448.30 g/mol
LogP4.55
Rot. Bonds11

About 2-[2-(3-iodo-5-methoxy-4-propoxyphenyl)-2-oxoethyl]hexanoic acid

2-[2-(3-iodo-5-methoxy-4-propoxyphenyl)-2-oxoethyl]hexanoic acid (PubChem CID 67904196) has the molecular formula C18H25IO5 and a molecular weight of 448.30 g/mol. Its IUPAC name is 2-[2-(3-iodo-5-methoxy-4-propoxyphenyl)-2-oxoethyl]hexanoic acid.

Molecular Properties

Compound Name2-[2-(3-iodo-5-methoxy-4-propoxyphenyl)-2-oxoethyl]hexanoic acid
PubChem CID67904196
Molecular FormulaC18H25IO5
Molecular Weight448.30 g/mol
Exact Mass448.07
IUPAC Name2-[2-(3-iodo-5-methoxy-4-propoxyphenyl)-2-oxoethyl]hexanoic acid
SMILESCCCCC(CC(=O)c1cc(I)c(OCCC)c(OC)c1)C(=O)O
InChIInChI=1S/C18H25IO5/c1-4-6-7-12(18(21)22)10-15(20)13-9-14(19)17(24-8-5-2)16(11-13)23-3/h9,11-12H,4-8,10H2,1-3H3,(H,21,22)
InChIKeyARADDVWBGVJCEI-UHFFFAOYSA-N
XLogP4.55
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.30
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-4-(3-iodo-5-methoxy-4-propoxyphenyl)butanoic acid
CID 14828591
3-iodo-5-methoxy-N-(2-methoxyphenyl)-4-propoxybenzamide
CID 4541836
(3-iodo-5-methoxy-4-propoxyphenyl)-morpholin-4-ylmethanone
CID 126375071
N-(2,5-dimethylphenyl)-3-iodo-5-methoxy-4-propoxybenzamide
CID 4033767
3,5-dimethoxy-4-octadecoxybenzoic acid
CID 70585475
4-hexoxy-3,5-dimethoxybenzoic acid
CID 10265785
4-butoxy-3,5-diiodobenzamide
CID 24834301
4-butoxy-3,5-dimethoxybenzamide
CID 3027029
3-bromo-5-methoxy-4-propoxybenzoic acid
CID 2414285
3-[2-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 26869696
3-methyl-1-(3,4,5-trimethoxyphenyl)butan-1-one
CID 93191215
1-(3,4,5-trimethoxyphenyl)octan-1-one
CID 114966527

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-iodo-5-methoxy-4-propoxyphenyl)-2-oxoethyl]hexanoic acid?
The IUPAC name of 2-[2-(3-iodo-5-methoxy-4-propoxyphenyl)-2-oxoethyl]hexanoic acid (CID 67904196) is 2-[2-(3-iodo-5-methoxy-4-propoxyphenyl)-2-oxoethyl]hexanoic acid.
What is the SMILES notation for 2-[2-(3-iodo-5-methoxy-4-propoxyphenyl)-2-oxoethyl]hexanoic acid?
The canonical SMILES for 2-[2-(3-iodo-5-methoxy-4-propoxyphenyl)-2-oxoethyl]hexanoic acid is CCCCC(CC(=O)c1cc(I)c(OCCC)c(OC)c1)C(=O)O.
What is the InChIKey of 2-[2-(3-iodo-5-methoxy-4-propoxyphenyl)-2-oxoethyl]hexanoic acid?
The InChIKey is ARADDVWBGVJCEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25IO5/c1-4-6-7-12(18(21)22)10-15(20)13-9-14(19)17(24-8-5-2)16(11-13)23-3/h9,11-12H,4-8,10H2,1-3H3,(H,21,22).
What are the key properties of 2-[2-(3-iodo-5-methoxy-4-propoxyphenyl)-2-oxoethyl]hexanoic acid?
2-[2-(3-iodo-5-methoxy-4-propoxyphenyl)-2-oxoethyl]hexanoic acid has a molecular weight of 448.30 g/mol, XLogP of 4.55, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-iodo-5-methoxy-4-propoxyphenyl)-2-oxoethyl]hexanoic acid is sourced from PubChem (CID 67904196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).