2-(4-iodo-2-methylquinolin-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid

C16H18INO3 — CID 58125437

IUPAC2-(4-iodo-2-methylquinolin-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2ccccc2c(I)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C16H18INO3/c1-9-12(14(15(19)20)21-16(2,3)4)13(17)10-7-5-6-8-11(10)18-9/h5-8,14H,1-4H3,(H,19,20)
InChIKeyRCTFZSQKNTUJIH-UHFFFAOYSA-N
MW399.23 g/mol
LogP4.09
Rot. Bonds3

About 2-(4-iodo-2-methylquinolin-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-(4-iodo-2-methylquinolin-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 58125437) has the molecular formula C16H18INO3 and a molecular weight of 399.23 g/mol. Its IUPAC name is 2-(4-iodo-2-methylquinolin-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-(4-iodo-2-methylquinolin-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID58125437
Molecular FormulaC16H18INO3
Molecular Weight399.23 g/mol
Exact Mass399.03
IUPAC Name2-(4-iodo-2-methylquinolin-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2ccccc2c(I)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C16H18INO3/c1-9-12(14(15(19)20)21-16(2,3)4)13(17)10-7-5-6-8-11(10)18-9/h5-8,14H,1-4H3,(H,19,20)
InChIKeyRCTFZSQKNTUJIH-UHFFFAOYSA-N
XLogP4.09
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.23
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-iodo-2-methylquinolin-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-(4-iodo-2-methylquinolin-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 58125437) is 2-(4-iodo-2-methylquinolin-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-(4-iodo-2-methylquinolin-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-(4-iodo-2-methylquinolin-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2ccccc2c(I)c1C(OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-(4-iodo-2-methylquinolin-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is RCTFZSQKNTUJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18INO3/c1-9-12(14(15(19)20)21-16(2,3)4)13(17)10-7-5-6-8-11(10)18-9/h5-8,14H,1-4H3,(H,19,20).
What are the key properties of 2-(4-iodo-2-methylquinolin-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-(4-iodo-2-methylquinolin-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 399.23 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-iodo-2-methylquinolin-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 58125437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).