(2E)-2-(ethoxymethylidene)-1,4-diphenylbut-3-yn-1-one

C19H16O2 — CID 102203131

IUPAC(2E)-2-(ethoxymethylidene)-1,4-diphenylbut-3-yn-1-one
SMILESCCO/C=C(\C#Cc1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C19H16O2/c1-2-21-15-18(14-13-16-9-5-3-6-10-16)19(20)17-11-7-4-8-12-17/h3-12,15H,2H2,1H3/b18-15+
InChIKeyLMRJYQQXPOTMKB-OBGWFSINSA-N
MW276.34 g/mol
LogP3.84
Rot. Bonds4

About (2E)-2-(ethoxymethylidene)-1,4-diphenylbut-3-yn-1-one

(2E)-2-(ethoxymethylidene)-1,4-diphenylbut-3-yn-1-one (PubChem CID 102203131) has the molecular formula C19H16O2 and a molecular weight of 276.34 g/mol. Its IUPAC name is (2E)-2-(ethoxymethylidene)-1,4-diphenylbut-3-yn-1-one.

Molecular Properties

Compound Name(2E)-2-(ethoxymethylidene)-1,4-diphenylbut-3-yn-1-one
PubChem CID102203131
Molecular FormulaC19H16O2
Molecular Weight276.34 g/mol
Exact Mass276.12
IUPAC Name(2E)-2-(ethoxymethylidene)-1,4-diphenylbut-3-yn-1-one
SMILESCCO/C=C(\C#Cc1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C19H16O2/c1-2-21-15-18(14-13-16-9-5-3-6-10-16)19(20)17-11-7-4-8-12-17/h3-12,15H,2H2,1H3/b18-15+
InChIKeyLMRJYQQXPOTMKB-OBGWFSINSA-N
XLogP3.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-benzoyl-3-ethoxyprop-2-enoic acid
CID 18689851
2-benzoyl-3-ethoxyprop-2-enoic acid
CID 54394152
2-benzylidene-1,4-diphenylbut-3-yn-1-one
CID 75059883
ethyl (E)-2-benzoyl-3-ethoxyprop-2-enoate
CID 3034576
1,2-diphenylethane-1,2-dione;ethoxyethane
CID 67496620
3-ethoxy-2-phenylprop-2-enamide
CID 66596692
2-hydroxy-1-phenylpent-2-en-1-one
CID 154192343
(2E)-2-benzylidene-1-(4-chlorophenyl)-4-phenylbut-3-yn-1-one
CID 44632248
benzoic acid;ethyl formate
CID 158867459
ethyl 2-oxo-2-phenylacetate
CID 15349
methyl (E)-2-(2-phenylethynyl)hept-2-enoate
CID 10083100
(3E)-3-benzylidene-1-phenylhept-1-yn-4-one
CID 162373117

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(ethoxymethylidene)-1,4-diphenylbut-3-yn-1-one?
The IUPAC name of (2E)-2-(ethoxymethylidene)-1,4-diphenylbut-3-yn-1-one (CID 102203131) is (2E)-2-(ethoxymethylidene)-1,4-diphenylbut-3-yn-1-one.
What is the SMILES notation for (2E)-2-(ethoxymethylidene)-1,4-diphenylbut-3-yn-1-one?
The canonical SMILES for (2E)-2-(ethoxymethylidene)-1,4-diphenylbut-3-yn-1-one is CCO/C=C(\C#Cc1ccccc1)C(=O)c1ccccc1.
What is the InChIKey of (2E)-2-(ethoxymethylidene)-1,4-diphenylbut-3-yn-1-one?
The InChIKey is LMRJYQQXPOTMKB-OBGWFSINSA-N. The full InChI is InChI=1S/C19H16O2/c1-2-21-15-18(14-13-16-9-5-3-6-10-16)19(20)17-11-7-4-8-12-17/h3-12,15H,2H2,1H3/b18-15+.
What are the key properties of (2E)-2-(ethoxymethylidene)-1,4-diphenylbut-3-yn-1-one?
(2E)-2-(ethoxymethylidene)-1,4-diphenylbut-3-yn-1-one has a molecular weight of 276.34 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(ethoxymethylidene)-1,4-diphenylbut-3-yn-1-one is sourced from PubChem (CID 102203131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).