3-[3-(3-methoxypropyl)-2,4-dioxoimidazolidin-1-yl]benzoic acid

C14H16N2O5 — CID 80725792

IUPAC3-[3-(3-methoxypropyl)-2,4-dioxoimidazolidin-1-yl]benzoic acid
SMILESCOCCCN1C(=O)CN(c2cccc(C(=O)O)c2)C1=O
InChIInChI=1S/C14H16N2O5/c1-21-7-3-6-15-12(17)9-16(14(15)20)11-5-2-4-10(8-11)13(18)19/h2,4-5,8H,3,6-7,9H2,1H3,(H,18,19)
InChIKeyLWBQDQCTOPESBH-UHFFFAOYSA-N
MW292.29 g/mol
LogP1.19
Rot. Bonds6

About 3-[3-(3-methoxypropyl)-2,4-dioxoimidazolidin-1-yl]benzoic acid

3-[3-(3-methoxypropyl)-2,4-dioxoimidazolidin-1-yl]benzoic acid (PubChem CID 80725792) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is 3-[3-(3-methoxypropyl)-2,4-dioxoimidazolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[3-(3-methoxypropyl)-2,4-dioxoimidazolidin-1-yl]benzoic acid
PubChem CID80725792
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Name3-[3-(3-methoxypropyl)-2,4-dioxoimidazolidin-1-yl]benzoic acid
SMILESCOCCCN1C(=O)CN(c2cccc(C(=O)O)c2)C1=O
InChIInChI=1S/C14H16N2O5/c1-21-7-3-6-15-12(17)9-16(14(15)20)11-5-2-4-10(8-11)13(18)19/h2,4-5,8H,3,6-7,9H2,1H3,(H,18,19)
InChIKeyLWBQDQCTOPESBH-UHFFFAOYSA-N
XLogP1.19
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-methoxypropyl)-2,4-dioxoimidazolidin-1-yl]benzoic acid?
The IUPAC name of 3-[3-(3-methoxypropyl)-2,4-dioxoimidazolidin-1-yl]benzoic acid (CID 80725792) is 3-[3-(3-methoxypropyl)-2,4-dioxoimidazolidin-1-yl]benzoic acid.
What is the SMILES notation for 3-[3-(3-methoxypropyl)-2,4-dioxoimidazolidin-1-yl]benzoic acid?
The canonical SMILES for 3-[3-(3-methoxypropyl)-2,4-dioxoimidazolidin-1-yl]benzoic acid is COCCCN1C(=O)CN(c2cccc(C(=O)O)c2)C1=O.
What is the InChIKey of 3-[3-(3-methoxypropyl)-2,4-dioxoimidazolidin-1-yl]benzoic acid?
The InChIKey is LWBQDQCTOPESBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5/c1-21-7-3-6-15-12(17)9-16(14(15)20)11-5-2-4-10(8-11)13(18)19/h2,4-5,8H,3,6-7,9H2,1H3,(H,18,19).
What are the key properties of 3-[3-(3-methoxypropyl)-2,4-dioxoimidazolidin-1-yl]benzoic acid?
3-[3-(3-methoxypropyl)-2,4-dioxoimidazolidin-1-yl]benzoic acid has a molecular weight of 292.29 g/mol, XLogP of 1.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-methoxypropyl)-2,4-dioxoimidazolidin-1-yl]benzoic acid is sourced from PubChem (CID 80725792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).