4-(3,4-dimethoxyphenyl)-8-iodo-1,2,3,4-tetrahydroquinoline-2-carboxylic acid

C18H18INO4 — CID 10160366

IUPAC4-(3,4-dimethoxyphenyl)-8-iodo-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
SMILESCOc1ccc(C2CC(C(=O)O)Nc3c(I)cccc32)cc1OC
InChIInChI=1S/C18H18INO4/c1-23-15-7-6-10(8-16(15)24-2)12-9-14(18(21)22)20-17-11(12)4-3-5-13(17)19/h3-8,12,14,20H,9H2,1-2H3,(H,21,22)
InChIKeyDRPXZLDRNRBKJO-UHFFFAOYSA-N
MW439.25 g/mol
LogP3.71
Rot. Bonds4

About 4-(3,4-dimethoxyphenyl)-8-iodo-1,2,3,4-tetrahydroquinoline-2-carboxylic acid

4-(3,4-dimethoxyphenyl)-8-iodo-1,2,3,4-tetrahydroquinoline-2-carboxylic acid (PubChem CID 10160366) has the molecular formula C18H18INO4 and a molecular weight of 439.25 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)-8-iodo-1,2,3,4-tetrahydroquinoline-2-carboxylic acid.

Molecular Properties

Compound Name4-(3,4-dimethoxyphenyl)-8-iodo-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
PubChem CID10160366
Molecular FormulaC18H18INO4
Molecular Weight439.25 g/mol
Exact Mass439.03
IUPAC Name4-(3,4-dimethoxyphenyl)-8-iodo-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
SMILESCOc1ccc(C2CC(C(=O)O)Nc3c(I)cccc32)cc1OC
InChIInChI=1S/C18H18INO4/c1-23-15-7-6-10(8-16(15)24-2)12-9-14(18(21)22)20-17-11(12)4-3-5-13(17)19/h3-8,12,14,20H,9H2,1-2H3,(H,21,22)
InChIKeyDRPXZLDRNRBKJO-UHFFFAOYSA-N
XLogP3.71
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.25
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3,4-dimethoxyphenyl)-8-iodo-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
The IUPAC name of 4-(3,4-dimethoxyphenyl)-8-iodo-1,2,3,4-tetrahydroquinoline-2-carboxylic acid (CID 10160366) is 4-(3,4-dimethoxyphenyl)-8-iodo-1,2,3,4-tetrahydroquinoline-2-carboxylic acid.
What is the SMILES notation for 4-(3,4-dimethoxyphenyl)-8-iodo-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
The canonical SMILES for 4-(3,4-dimethoxyphenyl)-8-iodo-1,2,3,4-tetrahydroquinoline-2-carboxylic acid is COc1ccc(C2CC(C(=O)O)Nc3c(I)cccc32)cc1OC.
What is the InChIKey of 4-(3,4-dimethoxyphenyl)-8-iodo-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
The InChIKey is DRPXZLDRNRBKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18INO4/c1-23-15-7-6-10(8-16(15)24-2)12-9-14(18(21)22)20-17-11(12)4-3-5-13(17)19/h3-8,12,14,20H,9H2,1-2H3,(H,21,22).
What are the key properties of 4-(3,4-dimethoxyphenyl)-8-iodo-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
4-(3,4-dimethoxyphenyl)-8-iodo-1,2,3,4-tetrahydroquinoline-2-carboxylic acid has a molecular weight of 439.25 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxyphenyl)-8-iodo-1,2,3,4-tetrahydroquinoline-2-carboxylic acid is sourced from PubChem (CID 10160366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).