1-(2-iodobutyl)-5a,11a-dihydronaphtho[2,3-b][1]benzofuran

C20H19IO — CID 170227599

IUPAC1-(2-iodobutyl)-5a,11a-dihydronaphtho[2,3-b][1]benzofuran
SMILESCCC(I)Cc1cccc2c1C1C=c3ccccc3=CC1O2
InChIInChI=1S/C20H19IO/c1-2-16(21)10-15-8-5-9-18-20(15)17-11-13-6-3-4-7-14(13)12-19(17)22-18/h3-9,11-12,16-17,19H,2,10H2,1H3
InChIKeyAJDLLMWTBCQWDW-UHFFFAOYSA-N
MW402.28 g/mol
LogP3.56
Rot. Bonds3

About 1-(2-iodobutyl)-5a,11a-dihydronaphtho[2,3-b][1]benzofuran

1-(2-iodobutyl)-5a,11a-dihydronaphtho[2,3-b][1]benzofuran (PubChem CID 170227599) has the molecular formula C20H19IO and a molecular weight of 402.28 g/mol. Its IUPAC name is 1-(2-iodobutyl)-5a,11a-dihydronaphtho[2,3-b][1]benzofuran.

Molecular Properties

Compound Name1-(2-iodobutyl)-5a,11a-dihydronaphtho[2,3-b][1]benzofuran
PubChem CID170227599
Molecular FormulaC20H19IO
Molecular Weight402.28 g/mol
Exact Mass402.05
IUPAC Name1-(2-iodobutyl)-5a,11a-dihydronaphtho[2,3-b][1]benzofuran
SMILESCCC(I)Cc1cccc2c1C1C=c3ccccc3=CC1O2
InChIInChI=1S/C20H19IO/c1-2-16(21)10-15-8-5-9-18-20(15)17-11-13-6-3-4-7-14(13)12-19(17)22-18/h3-9,11-12,16-17,19H,2,10H2,1H3
InChIKeyAJDLLMWTBCQWDW-UHFFFAOYSA-N
XLogP3.56
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.28
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(2-iodobutyl)-5a,11a-dihydronaphtho[2,3-b][1]benzofuran with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-iodobutyl)-5a,11a-dihydronaphtho[2,3-b][1]benzofuran?
The IUPAC name of 1-(2-iodobutyl)-5a,11a-dihydronaphtho[2,3-b][1]benzofuran (CID 170227599) is 1-(2-iodobutyl)-5a,11a-dihydronaphtho[2,3-b][1]benzofuran.
What is the SMILES notation for 1-(2-iodobutyl)-5a,11a-dihydronaphtho[2,3-b][1]benzofuran?
The canonical SMILES for 1-(2-iodobutyl)-5a,11a-dihydronaphtho[2,3-b][1]benzofuran is CCC(I)Cc1cccc2c1C1C=c3ccccc3=CC1O2.
What is the InChIKey of 1-(2-iodobutyl)-5a,11a-dihydronaphtho[2,3-b][1]benzofuran?
The InChIKey is AJDLLMWTBCQWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19IO/c1-2-16(21)10-15-8-5-9-18-20(15)17-11-13-6-3-4-7-14(13)12-19(17)22-18/h3-9,11-12,16-17,19H,2,10H2,1H3.
What are the key properties of 1-(2-iodobutyl)-5a,11a-dihydronaphtho[2,3-b][1]benzofuran?
1-(2-iodobutyl)-5a,11a-dihydronaphtho[2,3-b][1]benzofuran has a molecular weight of 402.28 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-iodobutyl)-5a,11a-dihydronaphtho[2,3-b][1]benzofuran is sourced from PubChem (CID 170227599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).