1-(4-iodophenoxy)isoquinoline-4-carboxylic acid

C16H10INO3 — CID 106765782

IUPAC1-(4-iodophenoxy)isoquinoline-4-carboxylic acid
SMILESO=C(O)c1cnc(Oc2ccc(I)cc2)c2ccccc12
InChIInChI=1S/C16H10INO3/c17-10-5-7-11(8-6-10)21-15-13-4-2-1-3-12(13)14(9-18-15)16(19)20/h1-9H,(H,19,20)
InChIKeyRTYIJEZQBLBYRI-UHFFFAOYSA-N
MW391.16 g/mol
LogP4.33
Rot. Bonds3

About 1-(4-iodophenoxy)isoquinoline-4-carboxylic acid

1-(4-iodophenoxy)isoquinoline-4-carboxylic acid (PubChem CID 106765782) has the molecular formula C16H10INO3 and a molecular weight of 391.16 g/mol. Its IUPAC name is 1-(4-iodophenoxy)isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-iodophenoxy)isoquinoline-4-carboxylic acid
PubChem CID106765782
Molecular FormulaC16H10INO3
Molecular Weight391.16 g/mol
Exact Mass390.97
IUPAC Name1-(4-iodophenoxy)isoquinoline-4-carboxylic acid
SMILESO=C(O)c1cnc(Oc2ccc(I)cc2)c2ccccc12
InChIInChI=1S/C16H10INO3/c17-10-5-7-11(8-6-10)21-15-13-4-2-1-3-12(13)14(9-18-15)16(19)20/h1-9H,(H,19,20)
InChIKeyRTYIJEZQBLBYRI-UHFFFAOYSA-N
XLogP4.33
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.16
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(5-chloro-3-pyridinyl)oxy]isoquinoline-4-carboxylic acid
CID 106765808
3-(4-iodophenoxy)pyridine-4-carboxylic acid
CID 114288913
1-(4-methylpentoxy)isoquinoline-4-carboxylic acid
CID 106765776
1-(2,2,3,3-tetrafluoropropoxy)isoquinoline-4-carboxylic acid
CID 106765779
4-(4-chlorophenoxy)quinoline-3-carboxylic acid
CID 61339884
2-(4-iodophenoxy)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 79873647
1,7-dimethoxyisoquinoline-4-carboxylic acid
CID 84696458
4-amino-6-phenoxyquinoline-3-carboxylic acid
CID 54588448
1-(hydroxyamino)isoquinoline-4-carboxylic acid
CID 106767395
4-isoquinolin-1-yloxybenzoic acid
CID 80505375
4-quinazolin-4-yloxybenzoic acid
CID 61395638
2-amino-5-(4-iodophenoxy)benzoic acid
CID 60987724

Frequently Asked Questions

What is the IUPAC name of 1-(4-iodophenoxy)isoquinoline-4-carboxylic acid?
The IUPAC name of 1-(4-iodophenoxy)isoquinoline-4-carboxylic acid (CID 106765782) is 1-(4-iodophenoxy)isoquinoline-4-carboxylic acid.
What is the SMILES notation for 1-(4-iodophenoxy)isoquinoline-4-carboxylic acid?
The canonical SMILES for 1-(4-iodophenoxy)isoquinoline-4-carboxylic acid is O=C(O)c1cnc(Oc2ccc(I)cc2)c2ccccc12.
What is the InChIKey of 1-(4-iodophenoxy)isoquinoline-4-carboxylic acid?
The InChIKey is RTYIJEZQBLBYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10INO3/c17-10-5-7-11(8-6-10)21-15-13-4-2-1-3-12(13)14(9-18-15)16(19)20/h1-9H,(H,19,20).
What are the key properties of 1-(4-iodophenoxy)isoquinoline-4-carboxylic acid?
1-(4-iodophenoxy)isoquinoline-4-carboxylic acid has a molecular weight of 391.16 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-iodophenoxy)isoquinoline-4-carboxylic acid is sourced from PubChem (CID 106765782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).