1,5-bis(4-methoxyphenyl)-3-methylpenta-1,4-diyn-3-ol

C20H18O3 — CID 139242349

IUPAC1,5-bis(4-methoxyphenyl)-3-methylpenta-1,4-diyn-3-ol
SMILESCOc1ccc(C#CC(C)(O)C#Cc2ccc(OC)cc2)cc1
InChIInChI=1S/C20H18O3/c1-20(21,14-12-16-4-8-18(22-2)9-5-16)15-13-17-6-10-19(23-3)11-7-17/h4-11,21H,1-3H3
InChIKeyBYYSCNDTCPFXJM-UHFFFAOYSA-N
MW306.36 g/mol
LogP2.86
Rot. Bonds2

About 1,5-bis(4-methoxyphenyl)-3-methylpenta-1,4-diyn-3-ol

1,5-bis(4-methoxyphenyl)-3-methylpenta-1,4-diyn-3-ol (PubChem CID 139242349) has the molecular formula C20H18O3 and a molecular weight of 306.36 g/mol. Its IUPAC name is 1,5-bis(4-methoxyphenyl)-3-methylpenta-1,4-diyn-3-ol.

Molecular Properties

Compound Name1,5-bis(4-methoxyphenyl)-3-methylpenta-1,4-diyn-3-ol
PubChem CID139242349
Molecular FormulaC20H18O3
Molecular Weight306.36 g/mol
Exact Mass306.13
IUPAC Name1,5-bis(4-methoxyphenyl)-3-methylpenta-1,4-diyn-3-ol
SMILESCOc1ccc(C#CC(C)(O)C#Cc2ccc(OC)cc2)cc1
InChIInChI=1S/C20H18O3/c1-20(21,14-12-16-4-8-18(22-2)9-5-16)15-13-17-6-10-19(23-3)11-7-17/h4-11,21H,1-3H3
InChIKeyBYYSCNDTCPFXJM-UHFFFAOYSA-N
XLogP2.86
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-(4-methoxyphenyl)-2-pyridin-2-ylbut-3-yn-2-ol
CID 102473225
1,1,1-trifluoro-4-(4-methoxyphenyl)-2-phenylbut-3-yn-2-ol
CID 132570179
1-chloro-4-[3-(4-methoxyphenyl)-3-methylbut-1-ynyl]benzene
CID 46854286
1-(4-methoxyphenyl)-1,3-diphenylprop-2-yn-1-ol
CID 2931271
ditert-butyl-[2-(4-methoxyphenyl)ethynyl]phosphane
CID 102405659
4-(6-methoxynaphthalen-2-yl)-2-phenylbut-3-yn-2-ol
CID 146003588
4-(6-methoxynaphthalen-2-yl)-2-methylbut-3-yn-2-amine
CID 63996890
(Z)-N-methoxy-4-(4-methoxyphenyl)but-3-yn-2-imine
CID 121324132
1,3-dimethoxy-5-[2-(4-methoxyphenyl)ethynyl]benzene
CID 11673405
3-(4-methoxyphenyl)-5-phenylpent-1-en-4-yn-3-ol
CID 67785197
1-(4-methoxyphenyl)-1-phenyl-3-[2-(2-phenylethynyl)phenyl]prop-2-yn-1-ol
CID 11144141
4-[4-(4-fluorophenoxy)phenyl]-2-methylbut-3-yn-2-ol
CID 21322350

Frequently Asked Questions

What is the IUPAC name of 1,5-bis(4-methoxyphenyl)-3-methylpenta-1,4-diyn-3-ol?
The IUPAC name of 1,5-bis(4-methoxyphenyl)-3-methylpenta-1,4-diyn-3-ol (CID 139242349) is 1,5-bis(4-methoxyphenyl)-3-methylpenta-1,4-diyn-3-ol.
What is the SMILES notation for 1,5-bis(4-methoxyphenyl)-3-methylpenta-1,4-diyn-3-ol?
The canonical SMILES for 1,5-bis(4-methoxyphenyl)-3-methylpenta-1,4-diyn-3-ol is COc1ccc(C#CC(C)(O)C#Cc2ccc(OC)cc2)cc1.
What is the InChIKey of 1,5-bis(4-methoxyphenyl)-3-methylpenta-1,4-diyn-3-ol?
The InChIKey is BYYSCNDTCPFXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O3/c1-20(21,14-12-16-4-8-18(22-2)9-5-16)15-13-17-6-10-19(23-3)11-7-17/h4-11,21H,1-3H3.
What are the key properties of 1,5-bis(4-methoxyphenyl)-3-methylpenta-1,4-diyn-3-ol?
1,5-bis(4-methoxyphenyl)-3-methylpenta-1,4-diyn-3-ol has a molecular weight of 306.36 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(4-methoxyphenyl)-3-methylpenta-1,4-diyn-3-ol is sourced from PubChem (CID 139242349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).