1,5-bis(4-methylphenyl)-3-(2-prop-1-ynylphenyl)penta-1,4-diyn-3-ol

C28H22O — CID 176908101

IUPAC1,5-bis(4-methylphenyl)-3-(2-prop-1-ynylphenyl)penta-1,4-diyn-3-ol
SMILESCC#Cc1ccccc1C(O)(C#Cc1ccc(C)cc1)C#Cc1ccc(C)cc1
InChIInChI=1S/C28H22O/c1-4-7-26-8-5-6-9-27(26)28(29,20-18-24-14-10-22(2)11-15-24)21-19-25-16-12-23(3)13-17-25/h5-6,8-17,29H,1-3H3
InChIKeyHAZLKQWTXRWJOZ-UHFFFAOYSA-N
MW374.48 g/mol
LogP4.97
Rot. Bonds1

About 1,5-bis(4-methylphenyl)-3-(2-prop-1-ynylphenyl)penta-1,4-diyn-3-ol

1,5-bis(4-methylphenyl)-3-(2-prop-1-ynylphenyl)penta-1,4-diyn-3-ol (PubChem CID 176908101) has the molecular formula C28H22O and a molecular weight of 374.48 g/mol. Its IUPAC name is 1,5-bis(4-methylphenyl)-3-(2-prop-1-ynylphenyl)penta-1,4-diyn-3-ol.

Molecular Properties

Compound Name1,5-bis(4-methylphenyl)-3-(2-prop-1-ynylphenyl)penta-1,4-diyn-3-ol
PubChem CID176908101
Molecular FormulaC28H22O
Molecular Weight374.48 g/mol
Exact Mass374.17
IUPAC Name1,5-bis(4-methylphenyl)-3-(2-prop-1-ynylphenyl)penta-1,4-diyn-3-ol
SMILESCC#Cc1ccccc1C(O)(C#Cc1ccc(C)cc1)C#Cc1ccc(C)cc1
InChIInChI=1S/C28H22O/c1-4-7-26-8-5-6-9-27(26)28(29,20-18-24-14-10-22(2)11-15-24)21-19-25-16-12-23(3)13-17-25/h5-6,8-17,29H,1-3H3
InChIKeyHAZLKQWTXRWJOZ-UHFFFAOYSA-N
XLogP4.97
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,5-bis(2-chlorophenyl)-3-(2-prop-1-ynylphenyl)penta-1,4-diyn-3-ol
CID 176908087
1-methyl-4-[2-[2-[2-[2-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzene
CID 25058797
2-methyl-1-(4-methylphenyl)-4-phenylbut-3-yn-2-ol
CID 11680385
2-[2-(4-methylphenyl)ethynyl]phenol
CID 20579578
2-[2-(2-phenylethynyl)phenyl]propan-2-ol
CID 168864374
methane;1-methyl-4-prop-1-ynylbenzene
CID 143373241
ethane;1-methyl-4-prop-1-ynylbenzene
CID 91181270
prop-1-yne;prop-1-ynylbenzene;toluene
CID 91009204
ethane;1-methyl-4-(2-phenylethynyl)benzene
CID 91544809
1,1-bis(4-bromophenyl)-3-[2-[2-(4-methylphenyl)ethynyl]phenyl]prop-2-yn-1-ol
CID 141425139
2,2-dimethyl-4-(4-methylphenyl)-1-phenylbut-3-yn-1-one
CID 101226784
1,4-bis(prop-1-ynyl)benzene;but-2-yne;1-methyl-4-(4-methylphenyl)benzene;bis(1-methyl-4-prop-1-ynylbenzene);bis(1-methyl-4-(4-prop-1-ynylphenyl)benzene);1,4-xylene
CID 159451604

Frequently Asked Questions

What is the IUPAC name of 1,5-bis(4-methylphenyl)-3-(2-prop-1-ynylphenyl)penta-1,4-diyn-3-ol?
The IUPAC name of 1,5-bis(4-methylphenyl)-3-(2-prop-1-ynylphenyl)penta-1,4-diyn-3-ol (CID 176908101) is 1,5-bis(4-methylphenyl)-3-(2-prop-1-ynylphenyl)penta-1,4-diyn-3-ol.
What is the SMILES notation for 1,5-bis(4-methylphenyl)-3-(2-prop-1-ynylphenyl)penta-1,4-diyn-3-ol?
The canonical SMILES for 1,5-bis(4-methylphenyl)-3-(2-prop-1-ynylphenyl)penta-1,4-diyn-3-ol is CC#Cc1ccccc1C(O)(C#Cc1ccc(C)cc1)C#Cc1ccc(C)cc1.
What is the InChIKey of 1,5-bis(4-methylphenyl)-3-(2-prop-1-ynylphenyl)penta-1,4-diyn-3-ol?
The InChIKey is HAZLKQWTXRWJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22O/c1-4-7-26-8-5-6-9-27(26)28(29,20-18-24-14-10-22(2)11-15-24)21-19-25-16-12-23(3)13-17-25/h5-6,8-17,29H,1-3H3.
What are the key properties of 1,5-bis(4-methylphenyl)-3-(2-prop-1-ynylphenyl)penta-1,4-diyn-3-ol?
1,5-bis(4-methylphenyl)-3-(2-prop-1-ynylphenyl)penta-1,4-diyn-3-ol has a molecular weight of 374.48 g/mol, XLogP of 4.97, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(4-methylphenyl)-3-(2-prop-1-ynylphenyl)penta-1,4-diyn-3-ol is sourced from PubChem (CID 176908101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).