1-chloro-2-[2-iodo-1-(3-phenylpropoxy)ethyl]benzene

C17H18ClIO — CID 114773863

IUPAC1-chloro-2-[2-iodo-1-(3-phenylpropoxy)ethyl]benzene
SMILESClc1ccccc1C(CI)OCCCc1ccccc1
InChIInChI=1S/C17H18ClIO/c18-16-11-5-4-10-15(16)17(13-19)20-12-6-9-14-7-2-1-3-8-14/h1-5,7-8,10-11,17H,6,9,12-13H2
InChIKeyWPWANWFRZMKOES-UHFFFAOYSA-N
MW400.69 g/mol
LogP5.47
Rot. Bonds7

About 1-chloro-2-[2-iodo-1-(3-phenylpropoxy)ethyl]benzene

1-chloro-2-[2-iodo-1-(3-phenylpropoxy)ethyl]benzene (PubChem CID 114773863) has the molecular formula C17H18ClIO and a molecular weight of 400.69 g/mol. Its IUPAC name is 1-chloro-2-[2-iodo-1-(3-phenylpropoxy)ethyl]benzene.

Molecular Properties

Compound Name1-chloro-2-[2-iodo-1-(3-phenylpropoxy)ethyl]benzene
PubChem CID114773863
Molecular FormulaC17H18ClIO
Molecular Weight400.69 g/mol
Exact Mass400.01
IUPAC Name1-chloro-2-[2-iodo-1-(3-phenylpropoxy)ethyl]benzene
SMILESClc1ccccc1C(CI)OCCCc1ccccc1
InChIInChI=1S/C17H18ClIO/c18-16-11-5-4-10-15(16)17(13-19)20-12-6-9-14-7-2-1-3-8-14/h1-5,7-8,10-11,17H,6,9,12-13H2
InChIKeyWPWANWFRZMKOES-UHFFFAOYSA-N
XLogP5.47
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.69
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-2-[2-iodo-1-(4,4,4-trifluorobutoxy)ethyl]benzene
CID 114774814
1-chloro-2-[2-iodo-1-[3-(2-methoxyethoxy)propoxy]ethyl]benzene
CID 103405085
1-chloro-2-[1-(2-ethoxyethoxy)-2-iodoethyl]benzene
CID 114772636
1-bromo-2-[2-bromo-1-(3-phenylpropoxy)ethyl]benzene
CID 63474244
1-(2-chlorophenyl)-4-phenylbutan-1-ol
CID 62607678
3-benzhydryloxypropylbenzene
CID 11255103
2-(2-bromophenyl)-N-methyl-2-(3-phenylpropoxy)ethanamine
CID 62109237
1-[2-bromo-1-(3-phenylpropoxy)ethyl]-3-chlorobenzene
CID 63473880
2-(2-chlorophenyl)-2-hexoxyethanamine
CID 55022815
1-chloro-2-(1-cyclopentyloxy-2-iodoethyl)benzene
CID 114772493
1-(2-chlorophenyl)-3-phenylpropan-1-amine
CID 54014885
1-(2-iodo-1-pentoxyethyl)-2-methoxybenzene
CID 114773706

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[2-iodo-1-(3-phenylpropoxy)ethyl]benzene?
The IUPAC name of 1-chloro-2-[2-iodo-1-(3-phenylpropoxy)ethyl]benzene (CID 114773863) is 1-chloro-2-[2-iodo-1-(3-phenylpropoxy)ethyl]benzene.
What is the SMILES notation for 1-chloro-2-[2-iodo-1-(3-phenylpropoxy)ethyl]benzene?
The canonical SMILES for 1-chloro-2-[2-iodo-1-(3-phenylpropoxy)ethyl]benzene is Clc1ccccc1C(CI)OCCCc1ccccc1.
What is the InChIKey of 1-chloro-2-[2-iodo-1-(3-phenylpropoxy)ethyl]benzene?
The InChIKey is WPWANWFRZMKOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClIO/c18-16-11-5-4-10-15(16)17(13-19)20-12-6-9-14-7-2-1-3-8-14/h1-5,7-8,10-11,17H,6,9,12-13H2.
What are the key properties of 1-chloro-2-[2-iodo-1-(3-phenylpropoxy)ethyl]benzene?
1-chloro-2-[2-iodo-1-(3-phenylpropoxy)ethyl]benzene has a molecular weight of 400.69 g/mol, XLogP of 5.47, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-[2-iodo-1-(3-phenylpropoxy)ethyl]benzene is sourced from PubChem (CID 114773863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).