1-chloro-4-ethylbenzene;1-iodo-2,3,4,5-tetramethylbenzene

C18H22ClI — CID 123134216

IUPAC1-chloro-4-ethylbenzene;1-iodo-2,3,4,5-tetramethylbenzene
SMILESCCc1ccc(Cl)cc1.Cc1cc(I)c(C)c(C)c1C
InChIInChI=1S/C10H13I.C8H9Cl/c1-6-5-10(11)9(4)8(3)7(6)2;1-2-7-3-5-8(9)6-4-7/h5H,1-4H3;3-6H,2H2,1H3
InChIKeyMWEFRNBOQLLPMS-UHFFFAOYSA-N
MW400.73 g/mol
LogP6.43
Rot. Bonds1

About 1-chloro-4-ethylbenzene;1-iodo-2,3,4,5-tetramethylbenzene

1-chloro-4-ethylbenzene;1-iodo-2,3,4,5-tetramethylbenzene (PubChem CID 123134216) has the molecular formula C18H22ClI and a molecular weight of 400.73 g/mol. Its IUPAC name is 1-chloro-4-ethylbenzene;1-iodo-2,3,4,5-tetramethylbenzene.

Molecular Properties

Compound Name1-chloro-4-ethylbenzene;1-iodo-2,3,4,5-tetramethylbenzene
PubChem CID123134216
Molecular FormulaC18H22ClI
Molecular Weight400.73 g/mol
Exact Mass400.05
IUPAC Name1-chloro-4-ethylbenzene;1-iodo-2,3,4,5-tetramethylbenzene
SMILESCCc1ccc(Cl)cc1.Cc1cc(I)c(C)c(C)c1C
InChIInChI=1S/C10H13I.C8H9Cl/c1-6-5-10(11)9(4)8(3)7(6)2;1-2-7-3-5-8(9)6-4-7/h5H,1-4H3;3-6H,2H2,1H3
InChIKeyMWEFRNBOQLLPMS-UHFFFAOYSA-N
XLogP6.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.73
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-ethylbenzene;1-iodo-2,3,4,5-tetramethylbenzene?
The IUPAC name of 1-chloro-4-ethylbenzene;1-iodo-2,3,4,5-tetramethylbenzene (CID 123134216) is 1-chloro-4-ethylbenzene;1-iodo-2,3,4,5-tetramethylbenzene.
What is the SMILES notation for 1-chloro-4-ethylbenzene;1-iodo-2,3,4,5-tetramethylbenzene?
The canonical SMILES for 1-chloro-4-ethylbenzene;1-iodo-2,3,4,5-tetramethylbenzene is CCc1ccc(Cl)cc1.Cc1cc(I)c(C)c(C)c1C.
What is the InChIKey of 1-chloro-4-ethylbenzene;1-iodo-2,3,4,5-tetramethylbenzene?
The InChIKey is MWEFRNBOQLLPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13I.C8H9Cl/c1-6-5-10(11)9(4)8(3)7(6)2;1-2-7-3-5-8(9)6-4-7/h5H,1-4H3;3-6H,2H2,1H3.
What are the key properties of 1-chloro-4-ethylbenzene;1-iodo-2,3,4,5-tetramethylbenzene?
1-chloro-4-ethylbenzene;1-iodo-2,3,4,5-tetramethylbenzene has a molecular weight of 400.73 g/mol, XLogP of 6.43, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-ethylbenzene;1-iodo-2,3,4,5-tetramethylbenzene is sourced from PubChem (CID 123134216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).