3-(2-hexyldecyl)-5-[(4-propan-2-yloxyphenyl)methylidene]imidazolidine-2,4-dione

C29H46N2O3 — CID 54041852

IUPAC3-(2-hexyldecyl)-5-[(4-propan-2-yloxyphenyl)methylidene]imidazolidine-2,4-dione
SMILESCCCCCCCCC(CCCCCC)CN1C(=O)NC(=Cc2ccc(OC(C)C)cc2)C1=O
InChIInChI=1S/C29H46N2O3/c1-5-7-9-11-12-14-16-25(15-13-10-8-6-2)22-31-28(32)27(30-29(31)33)21-24-17-19-26(20-18-24)34-23(3)4/h17-21,23,25H,5-16,22H2,1-4H3,(H,30,33)
InChIKeyLMXFGCFAHQJQEV-UHFFFAOYSA-N
MW470.70 g/mol
LogP7.70
Rot. Bonds17

About 3-(2-hexyldecyl)-5-[(4-propan-2-yloxyphenyl)methylidene]imidazolidine-2,4-dione

3-(2-hexyldecyl)-5-[(4-propan-2-yloxyphenyl)methylidene]imidazolidine-2,4-dione (PubChem CID 54041852) has the molecular formula C29H46N2O3 and a molecular weight of 470.70 g/mol. Its IUPAC name is 3-(2-hexyldecyl)-5-[(4-propan-2-yloxyphenyl)methylidene]imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-(2-hexyldecyl)-5-[(4-propan-2-yloxyphenyl)methylidene]imidazolidine-2,4-dione
PubChem CID54041852
Molecular FormulaC29H46N2O3
Molecular Weight470.70 g/mol
Exact Mass470.35
IUPAC Name3-(2-hexyldecyl)-5-[(4-propan-2-yloxyphenyl)methylidene]imidazolidine-2,4-dione
SMILESCCCCCCCCC(CCCCCC)CN1C(=O)NC(=Cc2ccc(OC(C)C)cc2)C1=O
InChIInChI=1S/C29H46N2O3/c1-5-7-9-11-12-14-16-25(15-13-10-8-6-2)22-31-28(32)27(30-29(31)33)21-24-17-19-26(20-18-24)34-23(3)4/h17-21,23,25H,5-16,22H2,1-4H3,(H,30,33)
InChIKeyLMXFGCFAHQJQEV-UHFFFAOYSA-N
XLogP7.70
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.70
LogP ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

methyl 2-[(4E)-2,5-dioxo-4-[(4-propan-2-yloxyphenyl)methylidene]imidazolidin-1-yl]acetate
CID 6369056
(5Z)-3-[(2-fluorophenyl)methyl]-5-[(4-propan-2-yloxyphenyl)methylidene]imidazolidine-2,4-dione
CID 92955324
3-(2-hexyldecyl)-5-(3-phenylbut-2-enylidene)imidazolidine-2,4-dione
CID 139636810
(5E)-5-[(4-methoxyphenyl)methylidene]-3-propylimidazolidine-2,4-dione
CID 126255528
(5E)-5-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 7323823
(5E)-5-[(4-butan-2-yloxyphenyl)methylidene]-3-[(4-chlorophenyl)methyl]imidazolidine-2,4-dione
CID 6394403
(5E)-5-[(4-propan-2-yloxyphenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 126258601
(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one
CID 19547128
(5Z)-3-ethyl-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]imidazolidine-2,4-dione
CID 5411340
5-[(4-butan-2-yloxyphenyl)methylidene]-3-phenylimidazolidine-2,4-dione
CID 2929418
2-[(4E)-4-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide
CID 126207554
(5E)-5-[(4-propan-2-ylphenyl)methylidene]-3-prop-2-enylimidazolidine-2,4-dione
CID 900405

Frequently Asked Questions

What is the IUPAC name of 3-(2-hexyldecyl)-5-[(4-propan-2-yloxyphenyl)methylidene]imidazolidine-2,4-dione?
The IUPAC name of 3-(2-hexyldecyl)-5-[(4-propan-2-yloxyphenyl)methylidene]imidazolidine-2,4-dione (CID 54041852) is 3-(2-hexyldecyl)-5-[(4-propan-2-yloxyphenyl)methylidene]imidazolidine-2,4-dione.
What is the SMILES notation for 3-(2-hexyldecyl)-5-[(4-propan-2-yloxyphenyl)methylidene]imidazolidine-2,4-dione?
The canonical SMILES for 3-(2-hexyldecyl)-5-[(4-propan-2-yloxyphenyl)methylidene]imidazolidine-2,4-dione is CCCCCCCCC(CCCCCC)CN1C(=O)NC(=Cc2ccc(OC(C)C)cc2)C1=O.
What is the InChIKey of 3-(2-hexyldecyl)-5-[(4-propan-2-yloxyphenyl)methylidene]imidazolidine-2,4-dione?
The InChIKey is LMXFGCFAHQJQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46N2O3/c1-5-7-9-11-12-14-16-25(15-13-10-8-6-2)22-31-28(32)27(30-29(31)33)21-24-17-19-26(20-18-24)34-23(3)4/h17-21,23,25H,5-16,22H2,1-4H3,(H,30,33).
What are the key properties of 3-(2-hexyldecyl)-5-[(4-propan-2-yloxyphenyl)methylidene]imidazolidine-2,4-dione?
3-(2-hexyldecyl)-5-[(4-propan-2-yloxyphenyl)methylidene]imidazolidine-2,4-dione has a molecular weight of 470.70 g/mol, XLogP of 7.70, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hexyldecyl)-5-[(4-propan-2-yloxyphenyl)methylidene]imidazolidine-2,4-dione is sourced from PubChem (CID 54041852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).