ethyl 3-phenylprop-2-ynoate;tris(2,3,4,5,6-pentafluorophenyl)borane

C29H10BF15O2 — CID 139256864

IUPACethyl 3-phenylprop-2-ynoate;tris(2,3,4,5,6-pentafluorophenyl)borane
SMILESCCOC(=O)C#Cc1ccccc1.Fc1c(F)c(F)c(B(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C18BF15.C11H10O2/c20-4-1(5(21)11(27)16(32)10(4)26)19(2-6(22)12(28)17(33)13(29)7(2)23)3-8(24)14(30)18(34)15(31)9(3)25;1-2-13-11(12)9-8-10-6-4-3-5-7-10/h;3-7H,2H2,1H3
InChIKeyMGHYQDULAQHKPT-UHFFFAOYSA-N
MW686.18 g/mol
LogP5.89
Rot. Bonds4

About ethyl 3-phenylprop-2-ynoate;tris(2,3,4,5,6-pentafluorophenyl)borane

ethyl 3-phenylprop-2-ynoate;tris(2,3,4,5,6-pentafluorophenyl)borane (PubChem CID 139256864) has the molecular formula C29H10BF15O2 and a molecular weight of 686.18 g/mol. Its IUPAC name is ethyl 3-phenylprop-2-ynoate;tris(2,3,4,5,6-pentafluorophenyl)borane.

Molecular Properties

Compound Nameethyl 3-phenylprop-2-ynoate;tris(2,3,4,5,6-pentafluorophenyl)borane
PubChem CID139256864
Molecular FormulaC29H10BF15O2
Molecular Weight686.18 g/mol
Exact Mass686.05
IUPAC Nameethyl 3-phenylprop-2-ynoate;tris(2,3,4,5,6-pentafluorophenyl)borane
SMILESCCOC(=O)C#Cc1ccccc1.Fc1c(F)c(F)c(B(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C18BF15.C11H10O2/c20-4-1(5(21)11(27)16(32)10(4)26)19(2-6(22)12(28)17(33)13(29)7(2)23)3-8(24)14(30)18(34)15(31)9(3)25;1-2-13-11(12)9-8-10-6-4-3-5-7-10/h;3-7H,2H2,1H3
InChIKeyMGHYQDULAQHKPT-UHFFFAOYSA-N
XLogP5.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.18
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze ethyl 3-phenylprop-2-ynoate;tris(2,3,4,5,6-pentafluorophenyl)borane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

butyl 3-phenylprop-2-ynoate
CID 11769566
ethyl 3-(4-aminophenyl)prop-2-ynoate
CID 20525747
ethyl 5-(3-phenylprop-2-ynoyloxy)pentanoate
CID 56964329
4-(3-phenylprop-2-ynoyloxy)butyl 3-phenylprop-2-ynoate
CID 2755244
ethyl 3-(2,3-difluoro-4-methylphenyl)prop-2-ynoate
CID 107514271
[2-(4-fluorophenyl)-2-oxoethyl] 3-phenylprop-2-ynoate
CID 102518021
ethyl 3-(3-cyanophenyl)prop-2-ynoate
CID 18549368
ethyl 3-phenylsulfanylprop-2-ynoate
CID 12741378
ethyl 3-(2-fluoro-6-hydroxyphenyl)prop-2-ynoate
CID 165451928
ethyl 3-[3-(hydroxymethyl)phenyl]prop-2-ynoate
CID 122647699
ethyl 3-[4-(1-hydroxyethyl)phenyl]prop-2-ynoate
CID 122647633
ethyl 3-[4-(4-ethynylphenyl)phenyl]prop-2-ynoate
CID 100983176

Frequently Asked Questions

What is the IUPAC name of ethyl 3-phenylprop-2-ynoate;tris(2,3,4,5,6-pentafluorophenyl)borane?
The IUPAC name of ethyl 3-phenylprop-2-ynoate;tris(2,3,4,5,6-pentafluorophenyl)borane (CID 139256864) is ethyl 3-phenylprop-2-ynoate;tris(2,3,4,5,6-pentafluorophenyl)borane.
What is the SMILES notation for ethyl 3-phenylprop-2-ynoate;tris(2,3,4,5,6-pentafluorophenyl)borane?
The canonical SMILES for ethyl 3-phenylprop-2-ynoate;tris(2,3,4,5,6-pentafluorophenyl)borane is CCOC(=O)C#Cc1ccccc1.Fc1c(F)c(F)c(B(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.
What is the InChIKey of ethyl 3-phenylprop-2-ynoate;tris(2,3,4,5,6-pentafluorophenyl)borane?
The InChIKey is MGHYQDULAQHKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18BF15.C11H10O2/c20-4-1(5(21)11(27)16(32)10(4)26)19(2-6(22)12(28)17(33)13(29)7(2)23)3-8(24)14(30)18(34)15(31)9(3)25;1-2-13-11(12)9-8-10-6-4-3-5-7-10/h;3-7H,2H2,1H3.
What are the key properties of ethyl 3-phenylprop-2-ynoate;tris(2,3,4,5,6-pentafluorophenyl)borane?
ethyl 3-phenylprop-2-ynoate;tris(2,3,4,5,6-pentafluorophenyl)borane has a molecular weight of 686.18 g/mol, XLogP of 5.89, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-phenylprop-2-ynoate;tris(2,3,4,5,6-pentafluorophenyl)borane is sourced from PubChem (CID 139256864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).