4-hydroxy-4-(3-iodo-5-methoxy-4-propoxyphenyl)butanoic acid

C14H19IO5 — CID 14828591

IUPAC4-hydroxy-4-(3-iodo-5-methoxy-4-propoxyphenyl)butanoic acid
SMILESCCCOc1c(I)cc(C(O)CCC(=O)O)cc1OC
InChIInChI=1S/C14H19IO5/c1-3-6-20-14-10(15)7-9(8-12(14)19-2)11(16)4-5-13(17)18/h7-8,11,16H,3-6H2,1-2H3,(H,17,18)
InChIKeyUMRZTNSNTXYDTJ-UHFFFAOYSA-N
MW394.21 g/mol
LogP2.99
Rot. Bonds8

About 4-hydroxy-4-(3-iodo-5-methoxy-4-propoxyphenyl)butanoic acid

4-hydroxy-4-(3-iodo-5-methoxy-4-propoxyphenyl)butanoic acid (PubChem CID 14828591) has the molecular formula C14H19IO5 and a molecular weight of 394.21 g/mol. Its IUPAC name is 4-hydroxy-4-(3-iodo-5-methoxy-4-propoxyphenyl)butanoic acid.

Molecular Properties

Compound Name4-hydroxy-4-(3-iodo-5-methoxy-4-propoxyphenyl)butanoic acid
PubChem CID14828591
Molecular FormulaC14H19IO5
Molecular Weight394.21 g/mol
Exact Mass394.03
IUPAC Name4-hydroxy-4-(3-iodo-5-methoxy-4-propoxyphenyl)butanoic acid
SMILESCCCOc1c(I)cc(C(O)CCC(=O)O)cc1OC
InChIInChI=1S/C14H19IO5/c1-3-6-20-14-10(15)7-9(8-12(14)19-2)11(16)4-5-13(17)18/h7-8,11,16H,3-6H2,1-2H3,(H,17,18)
InChIKeyUMRZTNSNTXYDTJ-UHFFFAOYSA-N
XLogP2.99
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.21
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3-iodo-5-methoxy-4-propoxyphenyl)-2-oxoethyl]hexanoic acid
CID 67904196
1-[4-(1-hydroxyethoxy)-3-iodo-5-methoxyphenyl]-4-(3,4,5-trimethoxyphenyl)butane-1,4-diol
CID 18467385
(3-iodo-5-methoxy-4-propoxyphenyl)-morpholin-4-ylmethanone
CID 126375071
(4S)-4-hydroxy-N-[(Z)-(3-iodo-4,5-dimethoxyphenyl)methylideneamino]-4-phenylbutanamide
CID 94833769
3-iodo-5-methoxy-N-(2-methoxyphenyl)-4-propoxybenzamide
CID 4541836
3-[9-(3-iodo-5-methoxy-4-propoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid
CID 126082349
4-hydroxy-4-(4-methoxyphenyl)butanoic acid
CID 4193826
4-(2,5-dimethoxyphenyl)-4-hydroxybutanoic acid
CID 6493924
2-[(3-iodo-5-methoxy-4-propoxyphenyl)methylideneamino]guanidine
CID 168592039
CID 54094713
CID 54094713
1-(4-ethoxy-3,5-dimethoxyphenyl)propan-1-ol
CID 83950833
N-(2,5-dimethylphenyl)-3-iodo-5-methoxy-4-propoxybenzamide
CID 4033767

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-(3-iodo-5-methoxy-4-propoxyphenyl)butanoic acid?
The IUPAC name of 4-hydroxy-4-(3-iodo-5-methoxy-4-propoxyphenyl)butanoic acid (CID 14828591) is 4-hydroxy-4-(3-iodo-5-methoxy-4-propoxyphenyl)butanoic acid.
What is the SMILES notation for 4-hydroxy-4-(3-iodo-5-methoxy-4-propoxyphenyl)butanoic acid?
The canonical SMILES for 4-hydroxy-4-(3-iodo-5-methoxy-4-propoxyphenyl)butanoic acid is CCCOc1c(I)cc(C(O)CCC(=O)O)cc1OC.
What is the InChIKey of 4-hydroxy-4-(3-iodo-5-methoxy-4-propoxyphenyl)butanoic acid?
The InChIKey is UMRZTNSNTXYDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19IO5/c1-3-6-20-14-10(15)7-9(8-12(14)19-2)11(16)4-5-13(17)18/h7-8,11,16H,3-6H2,1-2H3,(H,17,18).
What are the key properties of 4-hydroxy-4-(3-iodo-5-methoxy-4-propoxyphenyl)butanoic acid?
4-hydroxy-4-(3-iodo-5-methoxy-4-propoxyphenyl)butanoic acid has a molecular weight of 394.21 g/mol, XLogP of 2.99, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-(3-iodo-5-methoxy-4-propoxyphenyl)butanoic acid is sourced from PubChem (CID 14828591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).