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'}

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Related Compounds

CID 527268
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CID 101130
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CID 78466
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CID 2736133
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CID 576907
CID 576907
CID 58682997
CID 58682997
CID 58047283
CID 58047283
CID 13305630
CID 13305630
CID 10241088
CID 10241088
CID 50919316
CID 50919316
CID 12388870
CID 12388870
CID 50547
CID 50547

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).