4-[(4-iodophenyl)methyl]-2,3-dihydrochromene-4-carboxylic acid

C17H15IO3 — CID 65491381

IUPAC4-[(4-iodophenyl)methyl]-2,3-dihydrochromene-4-carboxylic acid
SMILESO=C(O)C1(Cc2ccc(I)cc2)CCOc2ccccc21
InChIInChI=1S/C17H15IO3/c18-13-7-5-12(6-8-13)11-17(16(19)20)9-10-21-15-4-2-1-3-14(15)17/h1-8H,9-11H2,(H,19,20)
InChIKeyKIKOWKJQZWJERU-UHFFFAOYSA-N
MW394.21 g/mol
LogP3.64
Rot. Bonds3

About 4-[(4-iodophenyl)methyl]-2,3-dihydrochromene-4-carboxylic acid

4-[(4-iodophenyl)methyl]-2,3-dihydrochromene-4-carboxylic acid (PubChem CID 65491381) has the molecular formula C17H15IO3 and a molecular weight of 394.21 g/mol. Its IUPAC name is 4-[(4-iodophenyl)methyl]-2,3-dihydrochromene-4-carboxylic acid.

Molecular Properties

Compound Name4-[(4-iodophenyl)methyl]-2,3-dihydrochromene-4-carboxylic acid
PubChem CID65491381
Molecular FormulaC17H15IO3
Molecular Weight394.21 g/mol
Exact Mass394.01
IUPAC Name4-[(4-iodophenyl)methyl]-2,3-dihydrochromene-4-carboxylic acid
SMILESO=C(O)C1(Cc2ccc(I)cc2)CCOc2ccccc21
InChIInChI=1S/C17H15IO3/c18-13-7-5-12(6-8-13)11-17(16(19)20)9-10-21-15-4-2-1-3-14(15)17/h1-8H,9-11H2,(H,19,20)
InChIKeyKIKOWKJQZWJERU-UHFFFAOYSA-N
XLogP3.64
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.21
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-iodophenyl)methyl]-2,3-dihydrochromene-4-carboxylic acid?
The IUPAC name of 4-[(4-iodophenyl)methyl]-2,3-dihydrochromene-4-carboxylic acid (CID 65491381) is 4-[(4-iodophenyl)methyl]-2,3-dihydrochromene-4-carboxylic acid.
What is the SMILES notation for 4-[(4-iodophenyl)methyl]-2,3-dihydrochromene-4-carboxylic acid?
The canonical SMILES for 4-[(4-iodophenyl)methyl]-2,3-dihydrochromene-4-carboxylic acid is O=C(O)C1(Cc2ccc(I)cc2)CCOc2ccccc21.
What is the InChIKey of 4-[(4-iodophenyl)methyl]-2,3-dihydrochromene-4-carboxylic acid?
The InChIKey is KIKOWKJQZWJERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15IO3/c18-13-7-5-12(6-8-13)11-17(16(19)20)9-10-21-15-4-2-1-3-14(15)17/h1-8H,9-11H2,(H,19,20).
What are the key properties of 4-[(4-iodophenyl)methyl]-2,3-dihydrochromene-4-carboxylic acid?
4-[(4-iodophenyl)methyl]-2,3-dihydrochromene-4-carboxylic acid has a molecular weight of 394.21 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-iodophenyl)methyl]-2,3-dihydrochromene-4-carboxylic acid is sourced from PubChem (CID 65491381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).