8-iodo-6-propylnaphtho[2,1-b][1]benzofuran;methane;oxolane;6-propylnaphtho[2,1-b][1]benzofuran

C43H43IO3 — CID 157099658

IUPAC8-iodo-6-propylnaphtho[2,1-b][1]benzofuran;methane;oxolane;6-propylnaphtho[2,1-b][1]benzofuran
SMILESC.C1CCOC1.CCCc1cc2ccccc2c2c1oc1c(I)cccc12.CCCc1cc2ccccc2c2c1oc1ccccc12
InChIInChI=1S/C19H15IO.C19H16O.C4H8O.CH4/c1-2-6-13-11-12-7-3-4-8-14(12)17-15-9-5-10-16(20)19(15)21-18(13)17;1-2-7-14-12-13-8-3-4-9-15(13)18-16-10-5-6-11-17(16)20-19(14)18;1-2-4-5-3-1;/h3-5,7-11H,2,6H2,1H3;3-6,8-12H,2,7H2,1H3;1-4H2;1H4
InChIKeyAFPRXOKMBPDLAF-UHFFFAOYSA-N
MW734.72 g/mol
LogP13.42
Rot. Bonds4

About 8-iodo-6-propylnaphtho[2,1-b][1]benzofuran;methane;oxolane;6-propylnaphtho[2,1-b][1]benzofuran

8-iodo-6-propylnaphtho[2,1-b][1]benzofuran;methane;oxolane;6-propylnaphtho[2,1-b][1]benzofuran (PubChem CID 157099658) has the molecular formula C43H43IO3 and a molecular weight of 734.72 g/mol. Its IUPAC name is 8-iodo-6-propylnaphtho[2,1-b][1]benzofuran;methane;oxolane;6-propylnaphtho[2,1-b][1]benzofuran.

Molecular Properties

Compound Name8-iodo-6-propylnaphtho[2,1-b][1]benzofuran;methane;oxolane;6-propylnaphtho[2,1-b][1]benzofuran
PubChem CID157099658
Molecular FormulaC43H43IO3
Molecular Weight734.72 g/mol
Exact Mass734.23
IUPAC Name8-iodo-6-propylnaphtho[2,1-b][1]benzofuran;methane;oxolane;6-propylnaphtho[2,1-b][1]benzofuran
SMILESC.C1CCOC1.CCCc1cc2ccccc2c2c1oc1c(I)cccc12.CCCc1cc2ccccc2c2c1oc1ccccc12
InChIInChI=1S/C19H15IO.C19H16O.C4H8O.CH4/c1-2-6-13-11-12-7-3-4-8-14(12)17-15-9-5-10-16(20)19(15)21-18(13)17;1-2-7-14-12-13-8-3-4-9-15(13)18-16-10-5-6-11-17(16)20-19(14)18;1-2-4-5-3-1;/h3-5,7-11H,2,6H2,1H3;3-6,8-12H,2,7H2,1H3;1-4H2;1H4
InChIKeyAFPRXOKMBPDLAF-UHFFFAOYSA-N
XLogP13.42
TPSA35.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.72
LogP ≤ 513.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-propylnaphtho[2,1-b][1]benzofuran
CID 164945584
CID 148500416
CID 148500416
N-(4-naphtho[2,1-b][1]benzofuran-6-ylphenyl)-N-[4-(6-phenylnaphtho[2,1-b][1]benzofuran-8-yl)phenyl]-4-(4-phenylphenyl)aniline
CID 134337496
N-(4-naphtho[2,1-b][1]benzofuran-6-ylphenyl)-4-phenyl-N-[4-(6-phenylnaphtho[2,1-b][1]benzofuran-8-yl)phenyl]aniline
CID 134337497
aniline;6-cyclohexyl-8-iodonaphtho[2,1-b][1]benzofuran;6-cyclohexyl-N-phenylnaphtho[2,1-b][1]benzofuran-8-amine;methane
CID 159140009
4-butylanthra[2,1-b][1]benzofuran
CID 89117277
4-butylanthra[2,1-b][1]benzofuran;tris(4-methylanthra[2,1-b][1]benzofuran);4-pentylanthra[2,1-b][1]benzofuran;4-propylanthra[2,1-b][1]benzofuran
CID 159478485
19-octyl-12,15-dioxahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16(21),17,19,23-undecaene
CID 118285693
6-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[2,1-b][1]benzofuran
CID 86667299
2,6-diiododibenzofuran
CID 56649788
1-iodo-6-methyldibenzofuran
CID 137496766
7-octyl-3,24-dioxahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene
CID 118285728

Frequently Asked Questions

What is the IUPAC name of 8-iodo-6-propylnaphtho[2,1-b][1]benzofuran;methane;oxolane;6-propylnaphtho[2,1-b][1]benzofuran?
The IUPAC name of 8-iodo-6-propylnaphtho[2,1-b][1]benzofuran;methane;oxolane;6-propylnaphtho[2,1-b][1]benzofuran (CID 157099658) is 8-iodo-6-propylnaphtho[2,1-b][1]benzofuran;methane;oxolane;6-propylnaphtho[2,1-b][1]benzofuran.
What is the SMILES notation for 8-iodo-6-propylnaphtho[2,1-b][1]benzofuran;methane;oxolane;6-propylnaphtho[2,1-b][1]benzofuran?
The canonical SMILES for 8-iodo-6-propylnaphtho[2,1-b][1]benzofuran;methane;oxolane;6-propylnaphtho[2,1-b][1]benzofuran is C.C1CCOC1.CCCc1cc2ccccc2c2c1oc1c(I)cccc12.CCCc1cc2ccccc2c2c1oc1ccccc12.
What is the InChIKey of 8-iodo-6-propylnaphtho[2,1-b][1]benzofuran;methane;oxolane;6-propylnaphtho[2,1-b][1]benzofuran?
The InChIKey is AFPRXOKMBPDLAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15IO.C19H16O.C4H8O.CH4/c1-2-6-13-11-12-7-3-4-8-14(12)17-15-9-5-10-16(20)19(15)21-18(13)17;1-2-7-14-12-13-8-3-4-9-15(13)18-16-10-5-6-11-17(16)20-19(14)18;1-2-4-5-3-1;/h3-5,7-11H,2,6H2,1H3;3-6,8-12H,2,7H2,1H3;1-4H2;1H4.
What are the key properties of 8-iodo-6-propylnaphtho[2,1-b][1]benzofuran;methane;oxolane;6-propylnaphtho[2,1-b][1]benzofuran?
8-iodo-6-propylnaphtho[2,1-b][1]benzofuran;methane;oxolane;6-propylnaphtho[2,1-b][1]benzofuran has a molecular weight of 734.72 g/mol, XLogP of 13.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-iodo-6-propylnaphtho[2,1-b][1]benzofuran;methane;oxolane;6-propylnaphtho[2,1-b][1]benzofuran is sourced from PubChem (CID 157099658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).