benzoyl 5-(3-hydroxyoct-1-enyl)-3-methyl-2-oxoimidazolidine-1-carboxylate

C20H26N2O5 — CID 54179656

IUPACbenzoyl 5-(3-hydroxyoct-1-enyl)-3-methyl-2-oxoimidazolidine-1-carboxylate
SMILESCCCCCC(O)C=CC1CN(C)C(=O)N1C(=O)OC(=O)c1ccccc1
InChIInChI=1S/C20H26N2O5/c1-3-4-6-11-17(23)13-12-16-14-21(2)19(25)22(16)20(26)27-18(24)15-9-7-5-8-10-15/h5,7-10,12-13,16-17,23H,3-4,6,11,14H2,1-2H3
InChIKeyPAXHIBNYYHUSPR-UHFFFAOYSA-N
MW374.44 g/mol
LogP3.20
Rot. Bonds7

About benzoyl 5-(3-hydroxyoct-1-enyl)-3-methyl-2-oxoimidazolidine-1-carboxylate

benzoyl 5-(3-hydroxyoct-1-enyl)-3-methyl-2-oxoimidazolidine-1-carboxylate (PubChem CID 54179656) has the molecular formula C20H26N2O5 and a molecular weight of 374.44 g/mol. Its IUPAC name is benzoyl 5-(3-hydroxyoct-1-enyl)-3-methyl-2-oxoimidazolidine-1-carboxylate.

Molecular Properties

Compound Namebenzoyl 5-(3-hydroxyoct-1-enyl)-3-methyl-2-oxoimidazolidine-1-carboxylate
PubChem CID54179656
Molecular FormulaC20H26N2O5
Molecular Weight374.44 g/mol
Exact Mass374.18
IUPAC Namebenzoyl 5-(3-hydroxyoct-1-enyl)-3-methyl-2-oxoimidazolidine-1-carboxylate
SMILESCCCCCC(O)C=CC1CN(C)C(=O)N1C(=O)OC(=O)c1ccccc1
InChIInChI=1S/C20H26N2O5/c1-3-4-6-11-17(23)13-12-16-14-21(2)19(25)22(16)20(26)27-18(24)15-9-7-5-8-10-15/h5,7-10,12-13,16-17,23H,3-4,6,11,14H2,1-2H3
InChIKeyPAXHIBNYYHUSPR-UHFFFAOYSA-N
XLogP3.20
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-3-hydroxyoct-1-enyl]-1-methyl-3-(phenylmethoxymethyl)imidazolidin-2-one
CID 70498767
[3-methyl-2-oxo-5-(3-oxooct-1-enyl)imidazolidin-1-yl]methyl benzoate
CID 56976613
methyl 4-[2-[3,3-difluoro-5-(3-hydroxyoct-1-enyl)-2-oxopyrrolidin-1-yl]ethyl]benzoate
CID 123870301
[(3aR,4R)-4-[(E)-3-hydroxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 59941496
[(3aR,4R,5R,6aS)-4-[(3S)-3-hydroxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 56618537
4-[2-[(2S)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 69249663
4-[2-[(2S)-2-[(3R)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 69250286
4-[2-[(2R)-2-[(3S)-3-hydroxyoct-1-enyl]-3-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 91264780
1-hydroxydecyl benzoate
CID 54112556
octanoyl benzoate
CID 15556056
hexadecanoyl benzoate
CID 57040691
4-propyloctadecanoyl benzoate
CID 91015338

Frequently Asked Questions

What is the IUPAC name of benzoyl 5-(3-hydroxyoct-1-enyl)-3-methyl-2-oxoimidazolidine-1-carboxylate?
The IUPAC name of benzoyl 5-(3-hydroxyoct-1-enyl)-3-methyl-2-oxoimidazolidine-1-carboxylate (CID 54179656) is benzoyl 5-(3-hydroxyoct-1-enyl)-3-methyl-2-oxoimidazolidine-1-carboxylate.
What is the SMILES notation for benzoyl 5-(3-hydroxyoct-1-enyl)-3-methyl-2-oxoimidazolidine-1-carboxylate?
The canonical SMILES for benzoyl 5-(3-hydroxyoct-1-enyl)-3-methyl-2-oxoimidazolidine-1-carboxylate is CCCCCC(O)C=CC1CN(C)C(=O)N1C(=O)OC(=O)c1ccccc1.
What is the InChIKey of benzoyl 5-(3-hydroxyoct-1-enyl)-3-methyl-2-oxoimidazolidine-1-carboxylate?
The InChIKey is PAXHIBNYYHUSPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O5/c1-3-4-6-11-17(23)13-12-16-14-21(2)19(25)22(16)20(26)27-18(24)15-9-7-5-8-10-15/h5,7-10,12-13,16-17,23H,3-4,6,11,14H2,1-2H3.
What are the key properties of benzoyl 5-(3-hydroxyoct-1-enyl)-3-methyl-2-oxoimidazolidine-1-carboxylate?
benzoyl 5-(3-hydroxyoct-1-enyl)-3-methyl-2-oxoimidazolidine-1-carboxylate has a molecular weight of 374.44 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzoyl 5-(3-hydroxyoct-1-enyl)-3-methyl-2-oxoimidazolidine-1-carboxylate is sourced from PubChem (CID 54179656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).