1-hexoxy-3-[4-[(Z)-prop-1-enyl]phenyl]benzene;hydroiodide

C21H27IO — CID 142267650

IUPAC1-hexoxy-3-[4-[(Z)-prop-1-enyl]phenyl]benzene;hydroiodide
SMILESC/C=C\c1ccc(-c2cccc(OCCCCCC)c2)cc1.I
InChIInChI=1S/C21H26O.HI/c1-3-5-6-7-16-22-21-11-8-10-20(17-21)19-14-12-18(9-4-2)13-15-19;/h4,8-15,17H,3,5-7,16H2,1-2H3;1H/b9-4-;
InChIKeyNIQQXTQJFQNWCI-WONROIIJSA-N
MW422.35 g/mol
LogP6.96
Rot. Bonds8

About 1-hexoxy-3-[4-[(Z)-prop-1-enyl]phenyl]benzene;hydroiodide

1-hexoxy-3-[4-[(Z)-prop-1-enyl]phenyl]benzene;hydroiodide (PubChem CID 142267650) has the molecular formula C21H27IO and a molecular weight of 422.35 g/mol. Its IUPAC name is 1-hexoxy-3-[4-[(Z)-prop-1-enyl]phenyl]benzene;hydroiodide.

Molecular Properties

Compound Name1-hexoxy-3-[4-[(Z)-prop-1-enyl]phenyl]benzene;hydroiodide
PubChem CID142267650
Molecular FormulaC21H27IO
Molecular Weight422.35 g/mol
Exact Mass422.11
IUPAC Name1-hexoxy-3-[4-[(Z)-prop-1-enyl]phenyl]benzene;hydroiodide
SMILESC/C=C\c1ccc(-c2cccc(OCCCCCC)c2)cc1.I
InChIInChI=1S/C21H26O.HI/c1-3-5-6-7-16-22-21-11-8-10-20(17-21)19-14-12-18(9-4-2)13-15-19;/h4,8-15,17H,3,5-7,16H2,1-2H3;1H/b9-4-;
InChIKeyNIQQXTQJFQNWCI-WONROIIJSA-N
XLogP6.96
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.35
LogP ≤ 56.96
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'}

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Related Compounds

4-(3-octadecoxyphenyl)phenol
CID 91091323
1-hexoxy-4-[(E)-2-[4-[(E)-2-[4-[4-[(E)-2-[4-[(E)-2-(4-hexoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 101334756
1,3-dihexadecoxybenzene
CID 12686834
1-oxido-4-(3-undecoxyphenyl)pyridin-1-ium
CID 156692937
2-decoxy-6-(4-pentoxyphenyl)naphthalene
CID 22676996
2-(3-hexoxyphenyl)-5-(4-hexoxyphenyl)pyrimidine
CID 19386230
1,4-dimethyl-2,5-dioctoxybenzene;1-methyl-4-[(E)-prop-1-enyl]benzene
CID 90999937
1-octoxy-3-prop-2-enoxybenzene
CID 14202237
3,4,11,12-tetrakis(3-dodecoxyphenyl)pentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1,3,5,7,9(18),10(17),11,13,15-nonaene
CID 132513797
1-octoxy-4-[4-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]benzene
CID 10700210
3-octoxy-5-(3-pentoxyphenyl)pyridazine
CID 19103382
3-hexoxy-N-(4-phenylphenyl)aniline
CID 90222153

Frequently Asked Questions

What is the IUPAC name of 1-hexoxy-3-[4-[(Z)-prop-1-enyl]phenyl]benzene;hydroiodide?
The IUPAC name of 1-hexoxy-3-[4-[(Z)-prop-1-enyl]phenyl]benzene;hydroiodide (CID 142267650) is 1-hexoxy-3-[4-[(Z)-prop-1-enyl]phenyl]benzene;hydroiodide.
What is the SMILES notation for 1-hexoxy-3-[4-[(Z)-prop-1-enyl]phenyl]benzene;hydroiodide?
The canonical SMILES for 1-hexoxy-3-[4-[(Z)-prop-1-enyl]phenyl]benzene;hydroiodide is C/C=C\c1ccc(-c2cccc(OCCCCCC)c2)cc1.I.
What is the InChIKey of 1-hexoxy-3-[4-[(Z)-prop-1-enyl]phenyl]benzene;hydroiodide?
The InChIKey is NIQQXTQJFQNWCI-WONROIIJSA-N. The full InChI is InChI=1S/C21H26O.HI/c1-3-5-6-7-16-22-21-11-8-10-20(17-21)19-14-12-18(9-4-2)13-15-19;/h4,8-15,17H,3,5-7,16H2,1-2H3;1H/b9-4-;.
What are the key properties of 1-hexoxy-3-[4-[(Z)-prop-1-enyl]phenyl]benzene;hydroiodide?
1-hexoxy-3-[4-[(Z)-prop-1-enyl]phenyl]benzene;hydroiodide has a molecular weight of 422.35 g/mol, XLogP of 6.96, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexoxy-3-[4-[(Z)-prop-1-enyl]phenyl]benzene;hydroiodide is sourced from PubChem (CID 142267650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).