ethyl 3,3-bis[4-(2-phenylethynyl)phenyl]prop-2-enoate

C33H24O2 — CID 19261667

IUPACethyl 3,3-bis[4-(2-phenylethynyl)phenyl]prop-2-enoate
SMILESCCOC(=O)C=C(c1ccc(C#Cc2ccccc2)cc1)c1ccc(C#Cc2ccccc2)cc1
InChIInChI=1S/C33H24O2/c1-2-35-33(34)25-32(30-21-17-28(18-22-30)15-13-26-9-5-3-6-10-26)31-23-19-29(20-24-31)16-14-27-11-7-4-8-12-27/h3-12,17-25H,2H2,1H3
InChIKeyYPXQJJBPHQVGHH-UHFFFAOYSA-N
MW452.55 g/mol
LogP6.48
Rot. Bonds4

About ethyl 3,3-bis[4-(2-phenylethynyl)phenyl]prop-2-enoate

ethyl 3,3-bis[4-(2-phenylethynyl)phenyl]prop-2-enoate (PubChem CID 19261667) has the molecular formula C33H24O2 and a molecular weight of 452.55 g/mol. Its IUPAC name is ethyl 3,3-bis[4-(2-phenylethynyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3,3-bis[4-(2-phenylethynyl)phenyl]prop-2-enoate
PubChem CID19261667
Molecular FormulaC33H24O2
Molecular Weight452.55 g/mol
Exact Mass452.18
IUPAC Nameethyl 3,3-bis[4-(2-phenylethynyl)phenyl]prop-2-enoate
SMILESCCOC(=O)C=C(c1ccc(C#Cc2ccccc2)cc1)c1ccc(C#Cc2ccccc2)cc1
InChIInChI=1S/C33H24O2/c1-2-35-33(34)25-32(30-21-17-28(18-22-30)15-13-26-9-5-3-6-10-26)31-23-19-29(20-24-31)16-14-27-11-7-4-8-12-27/h3-12,17-25H,2H2,1H3
InChIKeyYPXQJJBPHQVGHH-UHFFFAOYSA-N
XLogP6.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.55
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(4-methoxyphenyl)-3-phenylprop-2-enoate
CID 85223132
ethyl (Z)-3-(4-methoxyphenyl)-3-phenylprop-2-enoate
CID 10967969
ethyl 3-phenyl-3-pyridin-4-ylprop-2-enoate
CID 54507534
ethyl (Z)-3-(4-acetamidophenyl)-3-phenylprop-2-enoate
CID 11120432
ethyl (Z)-3-(3-methylphenyl)-3-phenylprop-2-enoate
CID 11414453
ethyl (E)-3-(2-hydroxyphenyl)-3-phenylprop-2-enoate
CID 132574496
ethyl 4-(4-phenylbuta-1,3-diynyl)benzoate
CID 25052516
N-ethoxy-4-(2-phenylethynyl)benzamide
CID 18169125
ethyl 4-[2-(2-hydroxyphenyl)ethynyl]benzoate
CID 22104575
1-O,1-O-diethyl 2-O-(3-phenylprop-2-ynyl) ethene-1,1,2-tricarboxylate
CID 10969566
ethyl (E)-3-(2-fluorophenyl)-3-(4-methylphenyl)prop-2-enoate
CID 10779406
5-ethoxy-5-oxo-3-phenylpent-3-enoic acid
CID 70049412

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-bis[4-(2-phenylethynyl)phenyl]prop-2-enoate?
The IUPAC name of ethyl 3,3-bis[4-(2-phenylethynyl)phenyl]prop-2-enoate (CID 19261667) is ethyl 3,3-bis[4-(2-phenylethynyl)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl 3,3-bis[4-(2-phenylethynyl)phenyl]prop-2-enoate?
The canonical SMILES for ethyl 3,3-bis[4-(2-phenylethynyl)phenyl]prop-2-enoate is CCOC(=O)C=C(c1ccc(C#Cc2ccccc2)cc1)c1ccc(C#Cc2ccccc2)cc1.
What is the InChIKey of ethyl 3,3-bis[4-(2-phenylethynyl)phenyl]prop-2-enoate?
The InChIKey is YPXQJJBPHQVGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24O2/c1-2-35-33(34)25-32(30-21-17-28(18-22-30)15-13-26-9-5-3-6-10-26)31-23-19-29(20-24-31)16-14-27-11-7-4-8-12-27/h3-12,17-25H,2H2,1H3.
What are the key properties of ethyl 3,3-bis[4-(2-phenylethynyl)phenyl]prop-2-enoate?
ethyl 3,3-bis[4-(2-phenylethynyl)phenyl]prop-2-enoate has a molecular weight of 452.55 g/mol, XLogP of 6.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-bis[4-(2-phenylethynyl)phenyl]prop-2-enoate is sourced from PubChem (CID 19261667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).