phenyl 2-ethyl-4-phenylbut-3-ynoate

C18H16O2 — CID 132532446

IUPACphenyl 2-ethyl-4-phenylbut-3-ynoate
SMILESCCC(C#Cc1ccccc1)C(=O)Oc1ccccc1
InChIInChI=1S/C18H16O2/c1-2-16(14-13-15-9-5-3-6-10-15)18(19)20-17-11-7-4-8-12-17/h3-12,16H,2H2,1H3
InChIKeyCNCSQHAEPDVAGE-UHFFFAOYSA-N
MW264.32 g/mol
LogP3.67
Rot. Bonds3

About phenyl 2-ethyl-4-phenylbut-3-ynoate

phenyl 2-ethyl-4-phenylbut-3-ynoate (PubChem CID 132532446) has the molecular formula C18H16O2 and a molecular weight of 264.32 g/mol. Its IUPAC name is phenyl 2-ethyl-4-phenylbut-3-ynoate.

Molecular Properties

Compound Namephenyl 2-ethyl-4-phenylbut-3-ynoate
PubChem CID132532446
Molecular FormulaC18H16O2
Molecular Weight264.32 g/mol
Exact Mass264.12
IUPAC Namephenyl 2-ethyl-4-phenylbut-3-ynoate
SMILESCCC(C#Cc1ccccc1)C(=O)Oc1ccccc1
InChIInChI=1S/C18H16O2/c1-2-16(14-13-15-9-5-3-6-10-15)18(19)20-17-11-7-4-8-12-17/h3-12,16H,2H2,1H3
InChIKeyCNCSQHAEPDVAGE-UHFFFAOYSA-N
XLogP3.67
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 ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

phenyl 2-(aminomethyl)butanoate
CID 174556274
phenyl 2-methylbutanoate;trimethylalumane
CID 155613755
ethyl (2S,3R)-2,3-dihydroxy-5-phenylpent-4-ynoate
CID 23248824
formaldehyde;bis(phenyl 2-phenylbutanoate)
CID 174580951
phenyl 3-bromo-2-methylpentanoate
CID 151877652
2-phenoxycarbonylpentanoic acid
CID 54073131
phenyl 2-hydroxypentanoate
CID 141237122
phenyl 2-ethyl-4-hydroxypentanoate
CID 174662831
phenyl 2-ethylhexanoate
CID 11106897
(4-phenylphenyl) (2S)-2-methylbutanoate
CID 18638110
phenyl 2-ethylpent-4-enoate
CID 86014325
[4-[2-(4-butylphenyl)ethynyl]phenyl] (2S)-2-phenylpropanoate
CID 177385008

Frequently Asked Questions

What is the IUPAC name of phenyl 2-ethyl-4-phenylbut-3-ynoate?
The IUPAC name of phenyl 2-ethyl-4-phenylbut-3-ynoate (CID 132532446) is phenyl 2-ethyl-4-phenylbut-3-ynoate.
What is the SMILES notation for phenyl 2-ethyl-4-phenylbut-3-ynoate?
The canonical SMILES for phenyl 2-ethyl-4-phenylbut-3-ynoate is CCC(C#Cc1ccccc1)C(=O)Oc1ccccc1.
What is the InChIKey of phenyl 2-ethyl-4-phenylbut-3-ynoate?
The InChIKey is CNCSQHAEPDVAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O2/c1-2-16(14-13-15-9-5-3-6-10-15)18(19)20-17-11-7-4-8-12-17/h3-12,16H,2H2,1H3.
What are the key properties of phenyl 2-ethyl-4-phenylbut-3-ynoate?
phenyl 2-ethyl-4-phenylbut-3-ynoate has a molecular weight of 264.32 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-ethyl-4-phenylbut-3-ynoate is sourced from PubChem (CID 132532446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).