1-(3-iodopropyl)-3-(4-propylphenoxy)benzene

C18H21IO — CID 25223077

IUPAC1-(3-iodopropyl)-3-(4-propylphenoxy)benzene
SMILESCCCc1ccc(Oc2cccc(CCCI)c2)cc1
InChIInChI=1S/C18H21IO/c1-2-5-15-9-11-17(12-10-15)20-18-8-3-6-16(14-18)7-4-13-19/h3,6,8-12,14H,2,4-5,7,13H2,1H3
InChIKeyHLMKRGVLBIOTOR-UHFFFAOYSA-N
MW380.27 g/mol
LogP5.80
Rot. Bonds7

About 1-(3-iodopropyl)-3-(4-propylphenoxy)benzene

1-(3-iodopropyl)-3-(4-propylphenoxy)benzene (PubChem CID 25223077) has the molecular formula C18H21IO and a molecular weight of 380.27 g/mol. Its IUPAC name is 1-(3-iodopropyl)-3-(4-propylphenoxy)benzene.

Molecular Properties

Compound Name1-(3-iodopropyl)-3-(4-propylphenoxy)benzene
PubChem CID25223077
Molecular FormulaC18H21IO
Molecular Weight380.27 g/mol
Exact Mass380.06
IUPAC Name1-(3-iodopropyl)-3-(4-propylphenoxy)benzene
SMILESCCCc1ccc(Oc2cccc(CCCI)c2)cc1
InChIInChI=1S/C18H21IO/c1-2-5-15-9-11-17(12-10-15)20-18-8-3-6-16(14-18)7-4-13-19/h3,6,8-12,14H,2,4-5,7,13H2,1H3
InChIKeyHLMKRGVLBIOTOR-UHFFFAOYSA-N
XLogP5.80
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.27
LogP ≤ 55.80
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

1-pentyl-3-(4-propylphenoxy)benzene
CID 58062247
1-(3-iodopropyl)-3-(4-phenoxyphenoxy)benzene
CID 25223171
1-fluoro-4-(3-propylphenoxy)benzene
CID 54416846
N-[[3-(4-propylphenoxy)phenyl]methyl]ethanamine
CID 63942334
1,2-difluoro-4-[3-(3-iodopropyl)phenoxy]benzene
CID 25223173
1-phenoxy-3-(3-phenylpropyl)benzene
CID 173282204
1-methoxy-3-(3-propylphenoxy)benzene
CID 153343611
1-methoxy-3-[2-[3-[4-[2-(4-methoxyphenyl)ethyl]phenoxy]phenyl]ethyl]benzene
CID 172870937
5-[4-(3-ethylphenoxy)phenyl]pentan-1-ol
CID 139655848
1-methoxy-3-propylbenzene
CID 14270128
[3-(3-iodopropyl)phenyl] acetate
CID 68985317
1-fluoro-4-[3-(6-phenylhexyl)phenoxy]benzene
CID 58531395

Frequently Asked Questions

What is the IUPAC name of 1-(3-iodopropyl)-3-(4-propylphenoxy)benzene?
The IUPAC name of 1-(3-iodopropyl)-3-(4-propylphenoxy)benzene (CID 25223077) is 1-(3-iodopropyl)-3-(4-propylphenoxy)benzene.
What is the SMILES notation for 1-(3-iodopropyl)-3-(4-propylphenoxy)benzene?
The canonical SMILES for 1-(3-iodopropyl)-3-(4-propylphenoxy)benzene is CCCc1ccc(Oc2cccc(CCCI)c2)cc1.
What is the InChIKey of 1-(3-iodopropyl)-3-(4-propylphenoxy)benzene?
The InChIKey is HLMKRGVLBIOTOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21IO/c1-2-5-15-9-11-17(12-10-15)20-18-8-3-6-16(14-18)7-4-13-19/h3,6,8-12,14H,2,4-5,7,13H2,1H3.
What are the key properties of 1-(3-iodopropyl)-3-(4-propylphenoxy)benzene?
1-(3-iodopropyl)-3-(4-propylphenoxy)benzene has a molecular weight of 380.27 g/mol, XLogP of 5.80, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-iodopropyl)-3-(4-propylphenoxy)benzene is sourced from PubChem (CID 25223077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).