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

C26H16Cl2O — CID 176908087

IUPAC1,5-bis(2-chlorophenyl)-3-(2-prop-1-ynylphenyl)penta-1,4-diyn-3-ol
SMILESCC#Cc1ccccc1C(O)(C#Cc1ccccc1Cl)C#Cc1ccccc1Cl
InChIInChI=1S/C26H16Cl2O/c1-2-9-20-10-3-6-13-23(20)26(29,18-16-21-11-4-7-14-24(21)27)19-17-22-12-5-8-15-25(22)28/h3-8,10-15,29H,1H3
InChIKeySVDRLAZOTQJAQG-UHFFFAOYSA-N
MW415.32 g/mol
LogP5.66
Rot. Bonds1

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

1,5-bis(2-chlorophenyl)-3-(2-prop-1-ynylphenyl)penta-1,4-diyn-3-ol (PubChem CID 176908087) has the molecular formula C26H16Cl2O and a molecular weight of 415.32 g/mol. Its IUPAC name is 1,5-bis(2-chlorophenyl)-3-(2-prop-1-ynylphenyl)penta-1,4-diyn-3-ol.

Molecular Properties

Compound Name1,5-bis(2-chlorophenyl)-3-(2-prop-1-ynylphenyl)penta-1,4-diyn-3-ol
PubChem CID176908087
Molecular FormulaC26H16Cl2O
Molecular Weight415.32 g/mol
Exact Mass414.06
IUPAC Name1,5-bis(2-chlorophenyl)-3-(2-prop-1-ynylphenyl)penta-1,4-diyn-3-ol
SMILESCC#Cc1ccccc1C(O)(C#Cc1ccccc1Cl)C#Cc1ccccc1Cl
InChIInChI=1S/C26H16Cl2O/c1-2-9-20-10-3-6-13-23(20)26(29,18-16-21-11-4-7-14-24(21)27)19-17-22-12-5-8-15-25(22)28/h3-8,10-15,29H,1H3
InChIKeySVDRLAZOTQJAQG-UHFFFAOYSA-N
XLogP5.66
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.32
LogP ≤ 55.66
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(4-methylphenyl)-3-(2-prop-1-ynylphenyl)penta-1,4-diyn-3-ol
CID 176908101
2-(2-chlorophenyl)-1-phenylpropan-2-ol
CID 43810130
2-[2-(2-phenylethynyl)phenyl]propan-2-ol
CID 168864374
2-(2-chlorophenyl)propan-2-ol
CID 12759846
[2-[2-(2-chlorophenyl)ethynyl]phenyl]urea
CID 102421209
(1S)-1-(2-chlorophenyl)-3-[2,3,4,5,6-pentakis[(3S)-3-(2-chlorophenyl)-3-hydroxy-3-phenylprop-1-ynyl]phenyl]-1-phenylprop-2-yn-1-ol
CID 102063537
1-(1-phenylpropa-1,2-dienyl)-2-prop-1-ynylbenzene
CID 101122267
1,3-dichloro-2-prop-1-ynylbenzene
CID 59659323
(2R)-2-(2-chlorophenyl)-2-hydroxypropanenitrile
CID 96566549
3-(2-tert-butylphenyl)prop-2-yn-1-ol
CID 58989890
but-2-yne;bis(prop-1-yne);prop-1-ynylbenzene
CID 167573718
2-(2-chlorophenyl)-1-(2-methylphenyl)propan-2-ol
CID 54919421

Frequently Asked Questions

What is the IUPAC name of 1,5-bis(2-chlorophenyl)-3-(2-prop-1-ynylphenyl)penta-1,4-diyn-3-ol?
The IUPAC name of 1,5-bis(2-chlorophenyl)-3-(2-prop-1-ynylphenyl)penta-1,4-diyn-3-ol (CID 176908087) is 1,5-bis(2-chlorophenyl)-3-(2-prop-1-ynylphenyl)penta-1,4-diyn-3-ol.
What is the SMILES notation for 1,5-bis(2-chlorophenyl)-3-(2-prop-1-ynylphenyl)penta-1,4-diyn-3-ol?
The canonical SMILES for 1,5-bis(2-chlorophenyl)-3-(2-prop-1-ynylphenyl)penta-1,4-diyn-3-ol is CC#Cc1ccccc1C(O)(C#Cc1ccccc1Cl)C#Cc1ccccc1Cl.
What is the InChIKey of 1,5-bis(2-chlorophenyl)-3-(2-prop-1-ynylphenyl)penta-1,4-diyn-3-ol?
The InChIKey is SVDRLAZOTQJAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16Cl2O/c1-2-9-20-10-3-6-13-23(20)26(29,18-16-21-11-4-7-14-24(21)27)19-17-22-12-5-8-15-25(22)28/h3-8,10-15,29H,1H3.
What are the key properties of 1,5-bis(2-chlorophenyl)-3-(2-prop-1-ynylphenyl)penta-1,4-diyn-3-ol?
1,5-bis(2-chlorophenyl)-3-(2-prop-1-ynylphenyl)penta-1,4-diyn-3-ol has a molecular weight of 415.32 g/mol, XLogP of 5.66, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(2-chlorophenyl)-3-(2-prop-1-ynylphenyl)penta-1,4-diyn-3-ol is sourced from PubChem (CID 176908087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).