1-methoxy-4-[4-(6-prop-2-ynoxyhexoxy)phenyl]benzene

C22H26O3 — CID 100928934

IUPAC1-methoxy-4-[4-(6-prop-2-ynoxyhexoxy)phenyl]benzene
SMILESC#CCOCCCCCCOc1ccc(-c2ccc(OC)cc2)cc1
InChIInChI=1S/C22H26O3/c1-3-16-24-17-6-4-5-7-18-25-22-14-10-20(11-15-22)19-8-12-21(23-2)13-9-19/h1,8-15H,4-7,16-18H2,2H3
InChIKeyOZLBLWRRGBXNSK-UHFFFAOYSA-N
MW338.45 g/mol
LogP4.95
Rot. Bonds11

About 1-methoxy-4-[4-(6-prop-2-ynoxyhexoxy)phenyl]benzene

1-methoxy-4-[4-(6-prop-2-ynoxyhexoxy)phenyl]benzene (PubChem CID 100928934) has the molecular formula C22H26O3 and a molecular weight of 338.45 g/mol. Its IUPAC name is 1-methoxy-4-[4-(6-prop-2-ynoxyhexoxy)phenyl]benzene.

Molecular Properties

Compound Name1-methoxy-4-[4-(6-prop-2-ynoxyhexoxy)phenyl]benzene
PubChem CID100928934
Molecular FormulaC22H26O3
Molecular Weight338.45 g/mol
Exact Mass338.19
IUPAC Name1-methoxy-4-[4-(6-prop-2-ynoxyhexoxy)phenyl]benzene
SMILESC#CCOCCCCCCOc1ccc(-c2ccc(OC)cc2)cc1
InChIInChI=1S/C22H26O3/c1-3-16-24-17-6-4-5-7-18-25-22-14-10-20(11-15-22)19-8-12-21(23-2)13-9-19/h1,8-15H,4-7,16-18H2,2H3
InChIKeyOZLBLWRRGBXNSK-UHFFFAOYSA-N
XLogP4.95
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,4-bis[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]benzene
CID 53342216
1-(20-bromoicosoxy)-4-methoxybenzene
CID 15444591
3-[12-[4-(4-methoxyphenyl)phenoxy]dodecoxymethyl]thiophene
CID 155899344
1-[2-(2-hexoxyethoxy)ethoxy]-4-methoxybenzene
CID 58828240
1-pent-4-ynoxy-4-(4-pent-4-ynoxyphenyl)benzene
CID 71601135
1-methoxy-4-tetradecoxybenzene
CID 91712423
8-(4-methoxyphenoxy)octan-1-amine
CID 90318886
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
ethane;1-methoxy-4-(4-methoxybutoxy)benzene
CID 143283261
5-(4-methoxyphenoxy)-N-methylpentan-1-amine
CID 62458714
1-methoxy-4-(2-pentadec-14-ynoxyethoxymethyl)benzene
CID 162744243

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-[4-(6-prop-2-ynoxyhexoxy)phenyl]benzene?
The IUPAC name of 1-methoxy-4-[4-(6-prop-2-ynoxyhexoxy)phenyl]benzene (CID 100928934) is 1-methoxy-4-[4-(6-prop-2-ynoxyhexoxy)phenyl]benzene.
What is the SMILES notation for 1-methoxy-4-[4-(6-prop-2-ynoxyhexoxy)phenyl]benzene?
The canonical SMILES for 1-methoxy-4-[4-(6-prop-2-ynoxyhexoxy)phenyl]benzene is C#CCOCCCCCCOc1ccc(-c2ccc(OC)cc2)cc1.
What is the InChIKey of 1-methoxy-4-[4-(6-prop-2-ynoxyhexoxy)phenyl]benzene?
The InChIKey is OZLBLWRRGBXNSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O3/c1-3-16-24-17-6-4-5-7-18-25-22-14-10-20(11-15-22)19-8-12-21(23-2)13-9-19/h1,8-15H,4-7,16-18H2,2H3.
What are the key properties of 1-methoxy-4-[4-(6-prop-2-ynoxyhexoxy)phenyl]benzene?
1-methoxy-4-[4-(6-prop-2-ynoxyhexoxy)phenyl]benzene has a molecular weight of 338.45 g/mol, XLogP of 4.95, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-[4-(6-prop-2-ynoxyhexoxy)phenyl]benzene is sourced from PubChem (CID 100928934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).