5-(6-iodohex-3-enyl)-1,3-dimethoxy-2-phenylmethoxybenzene

C21H25IO3 — CID 70579696

IUPAC5-(6-iodohex-3-enyl)-1,3-dimethoxy-2-phenylmethoxybenzene
SMILESCOc1cc(CCC=CCCI)cc(OC)c1OCc1ccccc1
InChIInChI=1S/C21H25IO3/c1-23-19-14-18(12-6-3-4-9-13-22)15-20(24-2)21(19)25-16-17-10-7-5-8-11-17/h3-5,7-8,10-11,14-15H,6,9,12-13,16H2,1-2H3
InChIKeyNINJWWLVKRQPLS-UHFFFAOYSA-N
MW452.33 g/mol
LogP5.60
Rot. Bonds10

About 5-(6-iodohex-3-enyl)-1,3-dimethoxy-2-phenylmethoxybenzene

5-(6-iodohex-3-enyl)-1,3-dimethoxy-2-phenylmethoxybenzene (PubChem CID 70579696) has the molecular formula C21H25IO3 and a molecular weight of 452.33 g/mol. Its IUPAC name is 5-(6-iodohex-3-enyl)-1,3-dimethoxy-2-phenylmethoxybenzene.

Molecular Properties

Compound Name5-(6-iodohex-3-enyl)-1,3-dimethoxy-2-phenylmethoxybenzene
PubChem CID70579696
Molecular FormulaC21H25IO3
Molecular Weight452.33 g/mol
Exact Mass452.08
IUPAC Name5-(6-iodohex-3-enyl)-1,3-dimethoxy-2-phenylmethoxybenzene
SMILESCOc1cc(CCC=CCCI)cc(OC)c1OCc1ccccc1
InChIInChI=1S/C21H25IO3/c1-23-19-14-18(12-6-3-4-9-13-22)15-20(24-2)21(19)25-16-17-10-7-5-8-11-17/h3-5,7-8,10-11,14-15H,6,9,12-13,16H2,1-2H3
InChIKeyNINJWWLVKRQPLS-UHFFFAOYSA-N
XLogP5.60
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.33
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dimethoxy-5-phenylmethoxyphenyl)propanal
CID 71659035
5-bromo-1,3-dimethoxy-2-phenylmethoxybenzene
CID 71601563
4-(iodomethyl)-2-methoxy-1-phenylmethoxybenzene
CID 11164050
3-(5-formyl-3-methoxy-2-phenylmethoxyphenoxy)-5-methoxy-4-phenylmethoxybenzaldehyde
CID 102236097
N-[2-[3-methoxy-4,5-bis(phenylmethoxy)phenyl]ethyl]-2-(4-methoxy-3-phenylmethoxyphenyl)ethanamine;hydrochloride
CID 45047916
(E)-3-(3,5-dimethoxy-4-phenylmethoxyphenyl)prop-2-enal
CID 11781494
1-iodo-4,5-dimethoxy-3-methyl-2-phenylmethoxybenzene
CID 11143485
(3,5-dimethoxy-4-phenylmethoxyphenoxy)boronic acid
CID 22933086
2,5,8-trimethoxy-1-phenylmethoxynaphthalene
CID 132576199
[3,5-dimethoxy-4-(2-phenylethoxy)phenyl]methanol
CID 43516716
(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methanamine
CID 43622225
3,4,6-trimethoxy-2-phenylmethoxybenzaldehyde
CID 57327464

Frequently Asked Questions

What is the IUPAC name of 5-(6-iodohex-3-enyl)-1,3-dimethoxy-2-phenylmethoxybenzene?
The IUPAC name of 5-(6-iodohex-3-enyl)-1,3-dimethoxy-2-phenylmethoxybenzene (CID 70579696) is 5-(6-iodohex-3-enyl)-1,3-dimethoxy-2-phenylmethoxybenzene.
What is the SMILES notation for 5-(6-iodohex-3-enyl)-1,3-dimethoxy-2-phenylmethoxybenzene?
The canonical SMILES for 5-(6-iodohex-3-enyl)-1,3-dimethoxy-2-phenylmethoxybenzene is COc1cc(CCC=CCCI)cc(OC)c1OCc1ccccc1.
What is the InChIKey of 5-(6-iodohex-3-enyl)-1,3-dimethoxy-2-phenylmethoxybenzene?
The InChIKey is NINJWWLVKRQPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25IO3/c1-23-19-14-18(12-6-3-4-9-13-22)15-20(24-2)21(19)25-16-17-10-7-5-8-11-17/h3-5,7-8,10-11,14-15H,6,9,12-13,16H2,1-2H3.
What are the key properties of 5-(6-iodohex-3-enyl)-1,3-dimethoxy-2-phenylmethoxybenzene?
5-(6-iodohex-3-enyl)-1,3-dimethoxy-2-phenylmethoxybenzene has a molecular weight of 452.33 g/mol, XLogP of 5.60, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-iodohex-3-enyl)-1,3-dimethoxy-2-phenylmethoxybenzene is sourced from PubChem (CID 70579696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).