4-(3-phenylprop-2-ynoyloxy)butyl 3-phenylprop-2-ynoate

C22H18O4 — CID 2755244

IUPAC4-(3-phenylprop-2-ynoyloxy)butyl 3-phenylprop-2-ynoate
SMILESO=C(C#Cc1ccccc1)OCCCCOC(=O)C#Cc1ccccc1
InChIInChI=1S/C22H18O4/c23-21(15-13-19-9-3-1-4-10-19)25-17-7-8-18-26-22(24)16-14-20-11-5-2-6-12-20/h1-6,9-12H,7-8,17-18H2
InChIKeyVZCLHOGJDYXQAC-UHFFFAOYSA-N
MW346.38 g/mol
LogP2.96
Rot. Bonds5

About 4-(3-phenylprop-2-ynoyloxy)butyl 3-phenylprop-2-ynoate

4-(3-phenylprop-2-ynoyloxy)butyl 3-phenylprop-2-ynoate (PubChem CID 2755244) has the molecular formula C22H18O4 and a molecular weight of 346.38 g/mol. Its IUPAC name is 4-(3-phenylprop-2-ynoyloxy)butyl 3-phenylprop-2-ynoate.

Molecular Properties

Compound Name4-(3-phenylprop-2-ynoyloxy)butyl 3-phenylprop-2-ynoate
PubChem CID2755244
Molecular FormulaC22H18O4
Molecular Weight346.38 g/mol
Exact Mass346.12
IUPAC Name4-(3-phenylprop-2-ynoyloxy)butyl 3-phenylprop-2-ynoate
SMILESO=C(C#Cc1ccccc1)OCCCCOC(=O)C#Cc1ccccc1
InChIInChI=1S/C22H18O4/c23-21(15-13-19-9-3-1-4-10-19)25-17-7-8-18-26-22(24)16-14-20-11-5-2-6-12-20/h1-6,9-12H,7-8,17-18H2
InChIKeyVZCLHOGJDYXQAC-UHFFFAOYSA-N
XLogP2.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

butyl 3-phenylprop-2-ynoate
CID 11769566
ethyl 5-(3-phenylprop-2-ynoyloxy)pentanoate
CID 56964329
butyl 3-(4-bromophenyl)prop-2-ynoate
CID 56964333
butyl 3-(4-chlorophenyl)prop-2-ynoate
CID 132916760
[2-(4-fluorophenyl)-2-oxoethyl] 3-phenylprop-2-ynoate
CID 102518021
naphthalen-1-ylmethyl 3-phenylprop-2-ynoate
CID 14782739
ethyl 3-phenylprop-2-ynoate;tris(2,3,4,5,6-pentafluorophenyl)borane
CID 139256864
2-(phenylmethoxymethyl)prop-2-enyl 3-phenylprop-2-ynoate
CID 42624934
1,7-diphenylhepta-1,6-diyne-3,5-dione
CID 118147501
dimethyl 2-(3-phenylprop-2-ynoyloxy)propanedioate
CID 122232184
5-[2-[2-(3-oxo-5-phenylpent-4-ynoxy)ethoxy]ethoxy]-1-phenylpent-1-yn-3-one
CID 118147470
palladium;bis(3-phenylprop-2-ynoic acid)
CID 139238294

Frequently Asked Questions

What is the IUPAC name of 4-(3-phenylprop-2-ynoyloxy)butyl 3-phenylprop-2-ynoate?
The IUPAC name of 4-(3-phenylprop-2-ynoyloxy)butyl 3-phenylprop-2-ynoate (CID 2755244) is 4-(3-phenylprop-2-ynoyloxy)butyl 3-phenylprop-2-ynoate.
What is the SMILES notation for 4-(3-phenylprop-2-ynoyloxy)butyl 3-phenylprop-2-ynoate?
The canonical SMILES for 4-(3-phenylprop-2-ynoyloxy)butyl 3-phenylprop-2-ynoate is O=C(C#Cc1ccccc1)OCCCCOC(=O)C#Cc1ccccc1.
What is the InChIKey of 4-(3-phenylprop-2-ynoyloxy)butyl 3-phenylprop-2-ynoate?
The InChIKey is VZCLHOGJDYXQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O4/c23-21(15-13-19-9-3-1-4-10-19)25-17-7-8-18-26-22(24)16-14-20-11-5-2-6-12-20/h1-6,9-12H,7-8,17-18H2.
What are the key properties of 4-(3-phenylprop-2-ynoyloxy)butyl 3-phenylprop-2-ynoate?
4-(3-phenylprop-2-ynoyloxy)butyl 3-phenylprop-2-ynoate has a molecular weight of 346.38 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-phenylprop-2-ynoyloxy)butyl 3-phenylprop-2-ynoate is sourced from PubChem (CID 2755244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).