ethyl 4-(2-phenylphenyl)but-3-ynoate

C18H16O2 — CID 170472035

IUPACethyl 4-(2-phenylphenyl)but-3-ynoate
SMILESCCOC(=O)CC#Cc1ccccc1-c1ccccc1
InChIInChI=1S/C18H16O2/c1-2-20-18(19)14-8-12-16-11-6-7-13-17(16)15-9-4-3-5-10-15/h3-7,9-11,13H,2,14H2,1H3
InChIKeyYHOSUKGSHMSJFD-UHFFFAOYSA-N
MW264.32 g/mol
LogP3.66
Rot. Bonds3

About ethyl 4-(2-phenylphenyl)but-3-ynoate

ethyl 4-(2-phenylphenyl)but-3-ynoate (PubChem CID 170472035) has the molecular formula C18H16O2 and a molecular weight of 264.32 g/mol. Its IUPAC name is ethyl 4-(2-phenylphenyl)but-3-ynoate.

Molecular Properties

Compound Nameethyl 4-(2-phenylphenyl)but-3-ynoate
PubChem CID170472035
Molecular FormulaC18H16O2
Molecular Weight264.32 g/mol
Exact Mass264.12
IUPAC Nameethyl 4-(2-phenylphenyl)but-3-ynoate
SMILESCCOC(=O)CC#Cc1ccccc1-c1ccccc1
InChIInChI=1S/C18H16O2/c1-2-20-18(19)14-8-12-16-11-6-7-13-17(16)15-9-4-3-5-10-15/h3-7,9-11,13H,2,14H2,1H3
InChIKeyYHOSUKGSHMSJFD-UHFFFAOYSA-N
XLogP3.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(4-ethoxy-4-oxobut-1-ynyl)phenyl]propanoic acid
CID 170471800
ethyl 4-(2-fluorophenyl)but-3-ynoate
CID 170470652
ethyl 4-(2-anilinophenyl)but-3-ynoate
CID 170472213
ethyl 4-[3-(hydroxymethyl)-2-methylphenyl]but-3-ynoate
CID 170471182
ethyl 4-(2-fluoro-3-hydroxyphenyl)but-3-ynoate
CID 170470846
ethyl 4-(2-amino-3-pyridinyl)but-3-ynoate
CID 170470682
ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]but-3-ynoate
CID 134943764
ethyl 4-(4-phenoxyphenyl)but-3-ynoate
CID 170472205
2-(4-ethoxy-4-oxobut-1-ynyl)-4-methylbenzoic acid
CID 170471544
ethyl 4-[2-[(2-hydroxyiminoacetyl)amino]phenyl]but-3-ynoate
CID 170472134
ethyl 2-[(2-phenylphenyl)methoxy]acetate
CID 141346159
methyl 3-(4-ethoxy-4-oxobut-1-ynyl)-2-fluorobenzoate
CID 170471785

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-phenylphenyl)but-3-ynoate?
The IUPAC name of ethyl 4-(2-phenylphenyl)but-3-ynoate (CID 170472035) is ethyl 4-(2-phenylphenyl)but-3-ynoate.
What is the SMILES notation for ethyl 4-(2-phenylphenyl)but-3-ynoate?
The canonical SMILES for ethyl 4-(2-phenylphenyl)but-3-ynoate is CCOC(=O)CC#Cc1ccccc1-c1ccccc1.
What is the InChIKey of ethyl 4-(2-phenylphenyl)but-3-ynoate?
The InChIKey is YHOSUKGSHMSJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O2/c1-2-20-18(19)14-8-12-16-11-6-7-13-17(16)15-9-4-3-5-10-15/h3-7,9-11,13H,2,14H2,1H3.
What are the key properties of ethyl 4-(2-phenylphenyl)but-3-ynoate?
ethyl 4-(2-phenylphenyl)but-3-ynoate has a molecular weight of 264.32 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-phenylphenyl)but-3-ynoate is sourced from PubChem (CID 170472035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).