3,4-diphenyl-4-(quinolin-2-ylmethoxy)but-3-en-2-one

C26H21NO2 — CID 67124565

IUPAC3,4-diphenyl-4-(quinolin-2-ylmethoxy)but-3-en-2-one
SMILESCC(=O)C(=C(OCc1ccc2ccccc2n1)c1ccccc1)c1ccccc1
InChIInChI=1S/C26H21NO2/c1-19(28)25(21-11-4-2-5-12-21)26(22-13-6-3-7-14-22)29-18-23-17-16-20-10-8-9-15-24(20)27-23/h2-17H,18H2,1H3
InChIKeyONJGILZCOVKJOA-UHFFFAOYSA-N
MW379.46 g/mol
LogP5.91
Rot. Bonds6

About 3,4-diphenyl-4-(quinolin-2-ylmethoxy)but-3-en-2-one

3,4-diphenyl-4-(quinolin-2-ylmethoxy)but-3-en-2-one (PubChem CID 67124565) has the molecular formula C26H21NO2 and a molecular weight of 379.46 g/mol. Its IUPAC name is 3,4-diphenyl-4-(quinolin-2-ylmethoxy)but-3-en-2-one.

Molecular Properties

Compound Name3,4-diphenyl-4-(quinolin-2-ylmethoxy)but-3-en-2-one
PubChem CID67124565
Molecular FormulaC26H21NO2
Molecular Weight379.46 g/mol
Exact Mass379.16
IUPAC Name3,4-diphenyl-4-(quinolin-2-ylmethoxy)but-3-en-2-one
SMILESCC(=O)C(=C(OCc1ccc2ccccc2n1)c1ccccc1)c1ccccc1
InChIInChI=1S/C26H21NO2/c1-19(28)25(21-11-4-2-5-12-21)26(22-13-6-3-7-14-22)29-18-23-17-16-20-10-8-9-15-24(20)27-23/h2-17H,18H2,1H3
InChIKeyONJGILZCOVKJOA-UHFFFAOYSA-N
XLogP5.91
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.46
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

acetamide;3-[[3-(quinolin-2-ylmethoxy)phenyl]methyl]benzoic acid
CID 22616056
2-methyl-1-phenyl-3-quinolin-2-ylpropan-1-one
CID 104844942
4-methoxy-3-(quinolin-2-ylmethoxy)benzoic acid
CID 5074844
N-[4-(quinolin-2-ylmethoxy)phenyl]acetamide
CID 2747568
4-[4-(quinolin-2-ylmethoxy)phenyl]benzoic acid
CID 168875197
2-quinolin-2-ylacetic acid;hydrate
CID 141421012
4-(quinolin-2-ylmethoxy)benzoyl chloride
CID 19762439
[3-[4-(quinolin-2-ylmethoxy)benzoyl]phenyl] acetate
CID 57179399
quinolin-2-ylmethyl 2-fluoro-4-(quinolin-2-ylmethoxy)benzoate
CID 68576822
2-chloro-5-(quinolin-2-ylmethoxy)benzoic acid
CID 110168584
1-(quinolin-2-ylmethoxy)-3-sulfonylurea
CID 19825110
ethyl 2-amino-3-quinolin-2-ylpropanoate
CID 5002488

Frequently Asked Questions

What is the IUPAC name of 3,4-diphenyl-4-(quinolin-2-ylmethoxy)but-3-en-2-one?
The IUPAC name of 3,4-diphenyl-4-(quinolin-2-ylmethoxy)but-3-en-2-one (CID 67124565) is 3,4-diphenyl-4-(quinolin-2-ylmethoxy)but-3-en-2-one.
What is the SMILES notation for 3,4-diphenyl-4-(quinolin-2-ylmethoxy)but-3-en-2-one?
The canonical SMILES for 3,4-diphenyl-4-(quinolin-2-ylmethoxy)but-3-en-2-one is CC(=O)C(=C(OCc1ccc2ccccc2n1)c1ccccc1)c1ccccc1.
What is the InChIKey of 3,4-diphenyl-4-(quinolin-2-ylmethoxy)but-3-en-2-one?
The InChIKey is ONJGILZCOVKJOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO2/c1-19(28)25(21-11-4-2-5-12-21)26(22-13-6-3-7-14-22)29-18-23-17-16-20-10-8-9-15-24(20)27-23/h2-17H,18H2,1H3.
What are the key properties of 3,4-diphenyl-4-(quinolin-2-ylmethoxy)but-3-en-2-one?
3,4-diphenyl-4-(quinolin-2-ylmethoxy)but-3-en-2-one has a molecular weight of 379.46 g/mol, XLogP of 5.91, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diphenyl-4-(quinolin-2-ylmethoxy)but-3-en-2-one is sourced from PubChem (CID 67124565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).