3-methoxy-4-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)prop-1-ynyl]benzaldehyde;3-methyl-4-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)prop-1-ynyl]benzaldehyde

C30H28N4O7 — CID 162199997

IUPAC3-methoxy-4-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)prop-1-ynyl]benzaldehyde;3-methyl-4-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)prop-1-ynyl]benzaldehyde
SMILESCOc1cc(C=O)ccc1C#CCN1C(=O)CN(C)C1=O.Cc1cc(C=O)ccc1C#CCN1C(=O)CN(C)C1=O
InChIInChI=1S/C15H14N2O4.C15H14N2O3/c1-16-9-14(19)17(15(16)20)7-3-4-12-6-5-11(10-18)8-13(12)21-2;1-11-8-12(10-18)5-6-13(11)4-3-7-17-14(19)9-16(2)15(17)20/h5-6,8,10H,7,9H2,1-2H3;5-6,8,10H,7,9H2,1-2H3
InChIKeyZRLKFZKBQHRXQG-UHFFFAOYSA-N
MW556.58 g/mol
LogP1.81
Rot. Bonds5

About 3-methoxy-4-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)prop-1-ynyl]benzaldehyde;3-methyl-4-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)prop-1-ynyl]benzaldehyde

3-methoxy-4-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)prop-1-ynyl]benzaldehyde;3-methyl-4-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)prop-1-ynyl]benzaldehyde (PubChem CID 162199997) has the molecular formula C30H28N4O7 and a molecular weight of 556.58 g/mol. Its IUPAC name is 3-methoxy-4-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)prop-1-ynyl]benzaldehyde;3-methyl-4-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)prop-1-ynyl]benzaldehyde.

Molecular Properties

Compound Name3-methoxy-4-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)prop-1-ynyl]benzaldehyde;3-methyl-4-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)prop-1-ynyl]benzaldehyde
PubChem CID162199997
Molecular FormulaC30H28N4O7
Molecular Weight556.58 g/mol
Exact Mass556.20
IUPAC Name3-methoxy-4-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)prop-1-ynyl]benzaldehyde;3-methyl-4-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)prop-1-ynyl]benzaldehyde
SMILESCOc1cc(C=O)ccc1C#CCN1C(=O)CN(C)C1=O.Cc1cc(C=O)ccc1C#CCN1C(=O)CN(C)C1=O
InChIInChI=1S/C15H14N2O4.C15H14N2O3/c1-16-9-14(19)17(15(16)20)7-3-4-12-6-5-11(10-18)8-13(12)21-2;1-11-8-12(10-18)5-6-13(11)4-3-7-17-14(19)9-16(2)15(17)20/h5-6,8,10H,7,9H2,1-2H3;5-6,8,10H,7,9H2,1-2H3
InChIKeyZRLKFZKBQHRXQG-UHFFFAOYSA-N
XLogP1.81
TPSA124.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.58
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)prop-1-ynyl]benzaldehyde;3-methyl-4-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)prop-1-ynyl]benzaldehyde?
The IUPAC name of 3-methoxy-4-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)prop-1-ynyl]benzaldehyde;3-methyl-4-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)prop-1-ynyl]benzaldehyde (CID 162199997) is 3-methoxy-4-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)prop-1-ynyl]benzaldehyde;3-methyl-4-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)prop-1-ynyl]benzaldehyde.
What is the SMILES notation for 3-methoxy-4-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)prop-1-ynyl]benzaldehyde;3-methyl-4-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)prop-1-ynyl]benzaldehyde?
The canonical SMILES for 3-methoxy-4-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)prop-1-ynyl]benzaldehyde;3-methyl-4-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)prop-1-ynyl]benzaldehyde is COc1cc(C=O)ccc1C#CCN1C(=O)CN(C)C1=O.Cc1cc(C=O)ccc1C#CCN1C(=O)CN(C)C1=O.
What is the InChIKey of 3-methoxy-4-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)prop-1-ynyl]benzaldehyde;3-methyl-4-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)prop-1-ynyl]benzaldehyde?
The InChIKey is ZRLKFZKBQHRXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4.C15H14N2O3/c1-16-9-14(19)17(15(16)20)7-3-4-12-6-5-11(10-18)8-13(12)21-2;1-11-8-12(10-18)5-6-13(11)4-3-7-17-14(19)9-16(2)15(17)20/h5-6,8,10H,7,9H2,1-2H3;5-6,8,10H,7,9H2,1-2H3.
What are the key properties of 3-methoxy-4-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)prop-1-ynyl]benzaldehyde;3-methyl-4-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)prop-1-ynyl]benzaldehyde?
3-methoxy-4-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)prop-1-ynyl]benzaldehyde;3-methyl-4-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)prop-1-ynyl]benzaldehyde has a molecular weight of 556.58 g/mol, XLogP of 1.81, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)prop-1-ynyl]benzaldehyde;3-methyl-4-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)prop-1-ynyl]benzaldehyde is sourced from PubChem (CID 162199997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).