3-(2-hexyldecyl)-5-(3-phenylbut-2-enylidene)imidazolidine-2,4-dione

C29H44N2O2 — CID 139636810

IUPAC3-(2-hexyldecyl)-5-(3-phenylbut-2-enylidene)imidazolidine-2,4-dione
SMILESCCCCCCCCC(CCCCCC)CN1C(=O)NC(=CC=C(C)c2ccccc2)C1=O
InChIInChI=1S/C29H44N2O2/c1-4-6-8-10-11-14-18-25(17-13-9-7-5-2)23-31-28(32)27(30-29(31)33)22-21-24(3)26-19-15-12-16-20-26/h12,15-16,19-22,25H,4-11,13-14,17-18,23H2,1-3H3,(H,30,33)
InChIKeyQMXLLWIUBOAUIV-UHFFFAOYSA-N
MW452.68 g/mol
LogP7.86
Rot. Bonds16

About 3-(2-hexyldecyl)-5-(3-phenylbut-2-enylidene)imidazolidine-2,4-dione

3-(2-hexyldecyl)-5-(3-phenylbut-2-enylidene)imidazolidine-2,4-dione (PubChem CID 139636810) has the molecular formula C29H44N2O2 and a molecular weight of 452.68 g/mol. Its IUPAC name is 3-(2-hexyldecyl)-5-(3-phenylbut-2-enylidene)imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-(2-hexyldecyl)-5-(3-phenylbut-2-enylidene)imidazolidine-2,4-dione
PubChem CID139636810
Molecular FormulaC29H44N2O2
Molecular Weight452.68 g/mol
Exact Mass452.34
IUPAC Name3-(2-hexyldecyl)-5-(3-phenylbut-2-enylidene)imidazolidine-2,4-dione
SMILESCCCCCCCCC(CCCCCC)CN1C(=O)NC(=CC=C(C)c2ccccc2)C1=O
InChIInChI=1S/C29H44N2O2/c1-4-6-8-10-11-14-18-25(17-13-9-7-5-2)23-31-28(32)27(30-29(31)33)22-21-24(3)26-19-15-12-16-20-26/h12,15-16,19-22,25H,4-11,13-14,17-18,23H2,1-3H3,(H,30,33)
InChIKeyQMXLLWIUBOAUIV-UHFFFAOYSA-N
XLogP7.86
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.68
LogP ≤ 57.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(2-hexyldecyl)-5-[(4-propan-2-yloxyphenyl)methylidene]imidazolidine-2,4-dione
CID 54041852
[(E)-but-2-en-2-yl]benzene;heptane;2-methylprop-1-ene
CID 144959576
2,5-bis(2-octyldodecyl)-1,4-dipyridin-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione
CID 164578837
5-benzylidene-1-(2-ethylhexyl)imidazolidine-2,4-dione
CID 146469778
5-ethylnon-2-en-2-ylbenzene
CID 139888186
N-hexyl-3-phenylbut-2-en-1-imine
CID 66742213
14,32-bis(2-decyltetradecyl)-5,23-diphenyl-3,7,14,21,25,32-hexazaundecacyclo[28.6.2.29,12.02,26.04,24.06,22.08,20.010,19.011,16.027,37.034,38]tetraconta-1(37),2(26),3,5,7,9,11,16,18,20,22,24,27,29,34(38),35,39-heptadecaene-13,15,31,33-tetrone
CID 126628656
2-[(2S)-2-hydroxyoctyl]isoindole-1,3-dione
CID 102589808
(3Z)-6-bromo-3-[(2E)-2-[6-bromo-1-(2-decyltetradecyl)-2-oxoindol-3-ylidene]ethylidene]-1-(2-decyltetradecyl)indol-2-one
CID 177397528
2,5-bis(2-hexyldecyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione
CID 58420908
(7E)-7-[1,5-bis(2-decyltetradecyl)-2,6-dioxo-3-propan-2-ylidenepyrrolo[2,3-f]indol-7-ylidene]-1,5-bis(2-decyltetradecyl)-3-propan-2-ylidenepyrrolo[2,3-f]indole-2,6-dione
CID 140963245
(2E,4Z)-2-butyl-5-phenylhexa-2,4-dienoic acid
CID 166794691

Frequently Asked Questions

What is the IUPAC name of 3-(2-hexyldecyl)-5-(3-phenylbut-2-enylidene)imidazolidine-2,4-dione?
The IUPAC name of 3-(2-hexyldecyl)-5-(3-phenylbut-2-enylidene)imidazolidine-2,4-dione (CID 139636810) is 3-(2-hexyldecyl)-5-(3-phenylbut-2-enylidene)imidazolidine-2,4-dione.
What is the SMILES notation for 3-(2-hexyldecyl)-5-(3-phenylbut-2-enylidene)imidazolidine-2,4-dione?
The canonical SMILES for 3-(2-hexyldecyl)-5-(3-phenylbut-2-enylidene)imidazolidine-2,4-dione is CCCCCCCCC(CCCCCC)CN1C(=O)NC(=CC=C(C)c2ccccc2)C1=O.
What is the InChIKey of 3-(2-hexyldecyl)-5-(3-phenylbut-2-enylidene)imidazolidine-2,4-dione?
The InChIKey is QMXLLWIUBOAUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44N2O2/c1-4-6-8-10-11-14-18-25(17-13-9-7-5-2)23-31-28(32)27(30-29(31)33)22-21-24(3)26-19-15-12-16-20-26/h12,15-16,19-22,25H,4-11,13-14,17-18,23H2,1-3H3,(H,30,33).
What are the key properties of 3-(2-hexyldecyl)-5-(3-phenylbut-2-enylidene)imidazolidine-2,4-dione?
3-(2-hexyldecyl)-5-(3-phenylbut-2-enylidene)imidazolidine-2,4-dione has a molecular weight of 452.68 g/mol, XLogP of 7.86, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hexyldecyl)-5-(3-phenylbut-2-enylidene)imidazolidine-2,4-dione is sourced from PubChem (CID 139636810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).