1-chloro-4-(1-hexoxy-2-iodoethyl)benzene

C14H20ClIO — CID 114773526

IUPAC1-chloro-4-(1-hexoxy-2-iodoethyl)benzene
SMILESCCCCCCOC(CI)c1ccc(Cl)cc1
InChIInChI=1S/C14H20ClIO/c1-2-3-4-5-10-17-14(11-16)12-6-8-13(15)9-7-12/h6-9,14H,2-5,10-11H2,1H3
InChIKeyGPXMJJODFFLZHV-UHFFFAOYSA-N
MW366.67 g/mol
LogP5.41
Rot. Bonds8

About 1-chloro-4-(1-hexoxy-2-iodoethyl)benzene

1-chloro-4-(1-hexoxy-2-iodoethyl)benzene (PubChem CID 114773526) has the molecular formula C14H20ClIO and a molecular weight of 366.67 g/mol. Its IUPAC name is 1-chloro-4-(1-hexoxy-2-iodoethyl)benzene.

Molecular Properties

Compound Name1-chloro-4-(1-hexoxy-2-iodoethyl)benzene
PubChem CID114773526
Molecular FormulaC14H20ClIO
Molecular Weight366.67 g/mol
Exact Mass366.02
IUPAC Name1-chloro-4-(1-hexoxy-2-iodoethyl)benzene
SMILESCCCCCCOC(CI)c1ccc(Cl)cc1
InChIInChI=1S/C14H20ClIO/c1-2-3-4-5-10-17-14(11-16)12-6-8-13(15)9-7-12/h6-9,14H,2-5,10-11H2,1H3
InChIKeyGPXMJJODFFLZHV-UHFFFAOYSA-N
XLogP5.41
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.67
LogP ≤ 55.41
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-(2-bromo-1-octoxyethyl)-4-chlorobenzene
CID 63474414
1-(1-butoxybutyl)-4-chlorobenzene
CID 56977636
1-chloro-4-[2-iodo-1-(4,4,4-trifluorobutoxy)ethyl]benzene
CID 114774807
1-(2-iodo-1-octoxyethyl)-2-methoxybenzene
CID 114773562
1-chloro-4-(1-chlorooctyl)benzene
CID 63429176
1-(2-iodo-1-pentoxyethyl)-2-methoxybenzene
CID 114773706
1-dodecoxyhexylbenzene
CID 174774790
2-(4-bromophenyl)-2-heptoxyethanamine
CID 63459731
(1R)-1-(4-chlorophenyl)heptan-1-ol
CID 94505087
(1R)-1-(4-chlorophenyl)undecan-1-ol
CID 98483140
1-pentoxypropylbenzene
CID 57033372
1-chloro-4-[(1S)-2-phenyl-1-propoxyethyl]benzene
CID 143373056

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(1-hexoxy-2-iodoethyl)benzene?
The IUPAC name of 1-chloro-4-(1-hexoxy-2-iodoethyl)benzene (CID 114773526) is 1-chloro-4-(1-hexoxy-2-iodoethyl)benzene.
What is the SMILES notation for 1-chloro-4-(1-hexoxy-2-iodoethyl)benzene?
The canonical SMILES for 1-chloro-4-(1-hexoxy-2-iodoethyl)benzene is CCCCCCOC(CI)c1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-(1-hexoxy-2-iodoethyl)benzene?
The InChIKey is GPXMJJODFFLZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClIO/c1-2-3-4-5-10-17-14(11-16)12-6-8-13(15)9-7-12/h6-9,14H,2-5,10-11H2,1H3.
What are the key properties of 1-chloro-4-(1-hexoxy-2-iodoethyl)benzene?
1-chloro-4-(1-hexoxy-2-iodoethyl)benzene has a molecular weight of 366.67 g/mol, XLogP of 5.41, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(1-hexoxy-2-iodoethyl)benzene is sourced from PubChem (CID 114773526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).