1-pent-4-ynoxy-4-(4-pent-4-ynoxyphenyl)benzene

C22H22O2 — CID 71601135

IUPAC1-pent-4-ynoxy-4-(4-pent-4-ynoxyphenyl)benzene
SMILESC#CCCCOc1ccc(-c2ccc(OCCCC#C)cc2)cc1
InChIInChI=1S/C22H22O2/c1-3-5-7-17-23-21-13-9-19(10-14-21)20-11-15-22(16-12-20)24-18-8-6-4-2/h1-2,9-16H,5-8,17-18H2
InChIKeySISWDXYEKXFGBN-UHFFFAOYSA-N
MW318.42 g/mol
LogP4.94
Rot. Bonds9

About 1-pent-4-ynoxy-4-(4-pent-4-ynoxyphenyl)benzene

1-pent-4-ynoxy-4-(4-pent-4-ynoxyphenyl)benzene (PubChem CID 71601135) has the molecular formula C22H22O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is 1-pent-4-ynoxy-4-(4-pent-4-ynoxyphenyl)benzene.

Molecular Properties

Compound Name1-pent-4-ynoxy-4-(4-pent-4-ynoxyphenyl)benzene
PubChem CID71601135
Molecular FormulaC22H22O2
Molecular Weight318.42 g/mol
Exact Mass318.16
IUPAC Name1-pent-4-ynoxy-4-(4-pent-4-ynoxyphenyl)benzene
SMILESC#CCCCOc1ccc(-c2ccc(OCCCC#C)cc2)cc1
InChIInChI=1S/C22H22O2/c1-3-5-7-17-23-21-13-9-19(10-14-21)20-11-15-22(16-12-20)24-18-8-6-4-2/h1-2,9-16H,5-8,17-18H2
InChIKeySISWDXYEKXFGBN-UHFFFAOYSA-N
XLogP4.94
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-chloro-4-pent-4-ynoxybenzene
CID 15045663
4-[4-(4-oct-7-ynoxyphenyl)phenyl]benzonitrile
CID 102424245
[4-[4-(4-pent-4-ynoxybenzoyl)oxyphenyl]phenyl] 4-pent-4-ynoxybenzoate
CID 102093369
1-tert-butyl-4-pent-4-ynoxybenzene
CID 19983623
1-pent-4-ynoxy-4-propan-2-ylbenzene
CID 82363089
1-pent-4-ynoxy-4-(trifluoromethoxy)benzene
CID 115872232
4-oct-7-ynoxyphenol
CID 166068897
pent-4-ynyl 4-(4-nonoxyphenyl)benzoate
CID 101054054
4-hex-5-ynoxybenzaldehyde
CID 57323405
4-but-3-ynoxyphenol
CID 43143414
hex-5-ynyl 4-(4-heptoxyphenyl)benzoate
CID 100939053
4-(4-pent-4-ynoxyphenyl)butan-2-ol
CID 113343854

Frequently Asked Questions

What is the IUPAC name of 1-pent-4-ynoxy-4-(4-pent-4-ynoxyphenyl)benzene?
The IUPAC name of 1-pent-4-ynoxy-4-(4-pent-4-ynoxyphenyl)benzene (CID 71601135) is 1-pent-4-ynoxy-4-(4-pent-4-ynoxyphenyl)benzene.
What is the SMILES notation for 1-pent-4-ynoxy-4-(4-pent-4-ynoxyphenyl)benzene?
The canonical SMILES for 1-pent-4-ynoxy-4-(4-pent-4-ynoxyphenyl)benzene is C#CCCCOc1ccc(-c2ccc(OCCCC#C)cc2)cc1.
What is the InChIKey of 1-pent-4-ynoxy-4-(4-pent-4-ynoxyphenyl)benzene?
The InChIKey is SISWDXYEKXFGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O2/c1-3-5-7-17-23-21-13-9-19(10-14-21)20-11-15-22(16-12-20)24-18-8-6-4-2/h1-2,9-16H,5-8,17-18H2.
What are the key properties of 1-pent-4-ynoxy-4-(4-pent-4-ynoxyphenyl)benzene?
1-pent-4-ynoxy-4-(4-pent-4-ynoxyphenyl)benzene has a molecular weight of 318.42 g/mol, XLogP of 4.94, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pent-4-ynoxy-4-(4-pent-4-ynoxyphenyl)benzene is sourced from PubChem (CID 71601135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).