1-[ethoxy(methoxy)methyl]-4-[2-(2-iodoethenyl)phenyl]benzene

C18H19IO2 — CID 54031184

IUPAC1-[ethoxy(methoxy)methyl]-4-[2-(2-iodoethenyl)phenyl]benzene
SMILESCCOC(OC)c1ccc(-c2ccccc2C=CI)cc1
InChIInChI=1S/C18H19IO2/c1-3-21-18(20-2)16-10-8-15(9-11-16)17-7-5-4-6-14(17)12-13-19/h4-13,18H,3H2,1-2H3
InChIKeyLFSGPXWFZDCVRO-UHFFFAOYSA-N
MW394.25 g/mol
LogP5.44
Rot. Bonds6

About 1-[ethoxy(methoxy)methyl]-4-[2-(2-iodoethenyl)phenyl]benzene

1-[ethoxy(methoxy)methyl]-4-[2-(2-iodoethenyl)phenyl]benzene (PubChem CID 54031184) has the molecular formula C18H19IO2 and a molecular weight of 394.25 g/mol. Its IUPAC name is 1-[ethoxy(methoxy)methyl]-4-[2-(2-iodoethenyl)phenyl]benzene.

Molecular Properties

Compound Name1-[ethoxy(methoxy)methyl]-4-[2-(2-iodoethenyl)phenyl]benzene
PubChem CID54031184
Molecular FormulaC18H19IO2
Molecular Weight394.25 g/mol
Exact Mass394.04
IUPAC Name1-[ethoxy(methoxy)methyl]-4-[2-(2-iodoethenyl)phenyl]benzene
SMILESCCOC(OC)c1ccc(-c2ccccc2C=CI)cc1
InChIInChI=1S/C18H19IO2/c1-3-21-18(20-2)16-10-8-15(9-11-16)17-7-5-4-6-14(17)12-13-19/h4-13,18H,3H2,1-2H3
InChIKeyLFSGPXWFZDCVRO-UHFFFAOYSA-N
XLogP5.44
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.25
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1,1-Dibenzyloxy-2-phenylethane
CID 95980
Benzene, 1-(dimethoxymethyl)-4-(1-methylethyl)-
CID 105591
4,4-Bis(methoxymethyl)biphenyl
CID 1519430
1-(Dimethoxymethyl)-4-(1,1-dimethylethyl)benzene
CID 11085047
Naphthalene, 7-(diethoxymethyl)-1,2,3,4-tetrahydro-1,1,2,4,4-pentamethyl-
CID 19912838
1,3-Dioxane, 4,4-dimethyl-2,6-diphenyl-
CID 53425980
Benzene, 1,1'-(ethylidenebis(oxymethylene))bis-
CID 90160
3,9-Bis(4-methylphenyl)-2,4,8,10-tetraoxaspiro[5.5]undecane
CID 748575
p-(Diethoxymethyl)toluene
CID 75469
Terephthalaldehyde Bis(diethyl Acetal)
CID 44719720
1,3-Dioxane, 4,4,6-trimethyl-2-(4-(1-methylethyl)phenyl)-
CID 97844
2-(4-Propan-2-ylphenyl)-1,3-dioxane
CID 242146

Frequently Asked Questions

What is the IUPAC name of 1-[ethoxy(methoxy)methyl]-4-[2-(2-iodoethenyl)phenyl]benzene?
The IUPAC name of 1-[ethoxy(methoxy)methyl]-4-[2-(2-iodoethenyl)phenyl]benzene (CID 54031184) is 1-[ethoxy(methoxy)methyl]-4-[2-(2-iodoethenyl)phenyl]benzene.
What is the SMILES notation for 1-[ethoxy(methoxy)methyl]-4-[2-(2-iodoethenyl)phenyl]benzene?
The canonical SMILES for 1-[ethoxy(methoxy)methyl]-4-[2-(2-iodoethenyl)phenyl]benzene is CCOC(OC)c1ccc(-c2ccccc2C=CI)cc1.
What is the InChIKey of 1-[ethoxy(methoxy)methyl]-4-[2-(2-iodoethenyl)phenyl]benzene?
The InChIKey is LFSGPXWFZDCVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19IO2/c1-3-21-18(20-2)16-10-8-15(9-11-16)17-7-5-4-6-14(17)12-13-19/h4-13,18H,3H2,1-2H3.
What are the key properties of 1-[ethoxy(methoxy)methyl]-4-[2-(2-iodoethenyl)phenyl]benzene?
1-[ethoxy(methoxy)methyl]-4-[2-(2-iodoethenyl)phenyl]benzene has a molecular weight of 394.25 g/mol, XLogP of 5.44, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[ethoxy(methoxy)methyl]-4-[2-(2-iodoethenyl)phenyl]benzene is sourced from PubChem (CID 54031184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).