2-iodo-1-methoxy-3-methyl-4-[2-(4-pentylphenyl)ethenyl]benzene

C21H25IO — CID 137428583

IUPAC2-iodo-1-methoxy-3-methyl-4-[2-(4-pentylphenyl)ethenyl]benzene
SMILESCCCCCc1ccc(C=Cc2ccc(OC)c(I)c2C)cc1
InChIInChI=1S/C21H25IO/c1-4-5-6-7-17-8-10-18(11-9-17)12-13-19-14-15-20(23-3)21(22)16(19)2/h8-15H,4-7H2,1-3H3
InChIKeyOPYVNWHMZUQGRC-UHFFFAOYSA-N
MW420.33 g/mol
LogP6.51
Rot. Bonds7

About 2-iodo-1-methoxy-3-methyl-4-[2-(4-pentylphenyl)ethenyl]benzene

2-iodo-1-methoxy-3-methyl-4-[2-(4-pentylphenyl)ethenyl]benzene (PubChem CID 137428583) has the molecular formula C21H25IO and a molecular weight of 420.33 g/mol. Its IUPAC name is 2-iodo-1-methoxy-3-methyl-4-[2-(4-pentylphenyl)ethenyl]benzene.

Molecular Properties

Compound Name2-iodo-1-methoxy-3-methyl-4-[2-(4-pentylphenyl)ethenyl]benzene
PubChem CID137428583
Molecular FormulaC21H25IO
Molecular Weight420.33 g/mol
Exact Mass420.10
IUPAC Name2-iodo-1-methoxy-3-methyl-4-[2-(4-pentylphenyl)ethenyl]benzene
SMILESCCCCCc1ccc(C=Cc2ccc(OC)c(I)c2C)cc1
InChIInChI=1S/C21H25IO/c1-4-5-6-7-17-8-10-18(11-9-17)12-13-19-14-15-20(23-3)21(22)16(19)2/h8-15H,4-7H2,1-3H3
InChIKeyOPYVNWHMZUQGRC-UHFFFAOYSA-N
XLogP6.51
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.33
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-ethylphenyl)ethenyl]-2,3-diiodo-4-methoxybenzene
CID 134546040
1-octyl-4-[2-[4-[4-[2-(4-octylphenyl)ethenyl]phenoxy]phenyl]ethenyl]benzene
CID 72543276
1-decyl-4-[4-(4-octylphenyl)buta-1,3-dienyl]benzene
CID 173328821
4-[2-(4-hexylphenyl)ethenyl]-N-[4-[2-(4-hexylphenyl)ethenyl]phenyl]-N-methylaniline
CID 72543298
1-hexyl-4-(4-methoxybut-1-enyl)benzene
CID 69349252
1-pentyl-4-[2-[4-[4-[2-(4-pentylphenyl)ethenyl]phenyl]sulfanylphenyl]ethenyl]benzene
CID 72543307
1-decyl-4-hept-1-enylbenzene
CID 173045869
1-ethoxy-4-[(E)-2-(4-octylphenyl)ethenyl]benzene
CID 22662535
4,8-bis[(E)-2-(4-hexylphenyl)ethenyl]-1,5-naphthyridine
CID 59500116
3-(4-hexylphenyl)prop-2-en-1-ol
CID 169454033
1-undecyl-4-[2-[4-[(E)-2-[4-[2-(4-undecylphenyl)ethynyl]phenyl]ethenyl]phenyl]ethynyl]benzene
CID 59413222
2-fluoro-4-octoxy-1-[2-(4-pentylphenyl)ethenyl]benzene
CID 123190962

Frequently Asked Questions

What is the IUPAC name of 2-iodo-1-methoxy-3-methyl-4-[2-(4-pentylphenyl)ethenyl]benzene?
The IUPAC name of 2-iodo-1-methoxy-3-methyl-4-[2-(4-pentylphenyl)ethenyl]benzene (CID 137428583) is 2-iodo-1-methoxy-3-methyl-4-[2-(4-pentylphenyl)ethenyl]benzene.
What is the SMILES notation for 2-iodo-1-methoxy-3-methyl-4-[2-(4-pentylphenyl)ethenyl]benzene?
The canonical SMILES for 2-iodo-1-methoxy-3-methyl-4-[2-(4-pentylphenyl)ethenyl]benzene is CCCCCc1ccc(C=Cc2ccc(OC)c(I)c2C)cc1.
What is the InChIKey of 2-iodo-1-methoxy-3-methyl-4-[2-(4-pentylphenyl)ethenyl]benzene?
The InChIKey is OPYVNWHMZUQGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25IO/c1-4-5-6-7-17-8-10-18(11-9-17)12-13-19-14-15-20(23-3)21(22)16(19)2/h8-15H,4-7H2,1-3H3.
What are the key properties of 2-iodo-1-methoxy-3-methyl-4-[2-(4-pentylphenyl)ethenyl]benzene?
2-iodo-1-methoxy-3-methyl-4-[2-(4-pentylphenyl)ethenyl]benzene has a molecular weight of 420.33 g/mol, XLogP of 6.51, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-1-methoxy-3-methyl-4-[2-(4-pentylphenyl)ethenyl]benzene is sourced from PubChem (CID 137428583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).