butylurea;2-(2,4-dimethoxyphenyl)-4-phenyl-1,3-oxazolidine-5-carboxylic acid

C23H31N3O6 — CID 67763359

IUPACbutylurea;2-(2,4-dimethoxyphenyl)-4-phenyl-1,3-oxazolidine-5-carboxylic acid
SMILESCCCCNC(N)=O.COc1ccc(C2NC(c3ccccc3)C(C(=O)O)O2)c(OC)c1
InChIInChI=1S/C18H19NO5.C5H12N2O/c1-22-12-8-9-13(14(10-12)23-2)17-19-15(16(24-17)18(20)21)11-6-4-3-5-7-11;1-2-3-4-7-5(6)8/h3-10,15-17,19H,1-2H3,(H,20,21);2-4H2,1H3,(H3,6,7,8)
InChIKeyDWCIMLQTGNLEHV-UHFFFAOYSA-N
MW445.52 g/mol
LogP2.97
Rot. Bonds8

About butylurea;2-(2,4-dimethoxyphenyl)-4-phenyl-1,3-oxazolidine-5-carboxylic acid

butylurea;2-(2,4-dimethoxyphenyl)-4-phenyl-1,3-oxazolidine-5-carboxylic acid (PubChem CID 67763359) has the molecular formula C23H31N3O6 and a molecular weight of 445.52 g/mol. Its IUPAC name is butylurea;2-(2,4-dimethoxyphenyl)-4-phenyl-1,3-oxazolidine-5-carboxylic acid.

Molecular Properties

Compound Namebutylurea;2-(2,4-dimethoxyphenyl)-4-phenyl-1,3-oxazolidine-5-carboxylic acid
PubChem CID67763359
Molecular FormulaC23H31N3O6
Molecular Weight445.52 g/mol
Exact Mass445.22
IUPAC Namebutylurea;2-(2,4-dimethoxyphenyl)-4-phenyl-1,3-oxazolidine-5-carboxylic acid
SMILESCCCCNC(N)=O.COc1ccc(C2NC(c3ccccc3)C(C(=O)O)O2)c(OC)c1
InChIInChI=1S/C18H19NO5.C5H12N2O/c1-22-12-8-9-13(14(10-12)23-2)17-19-15(16(24-17)18(20)21)11-6-4-3-5-7-11;1-2-3-4-7-5(6)8/h3-10,15-17,19H,1-2H3,(H,20,21);2-4H2,1H3,(H3,6,7,8)
InChIKeyDWCIMLQTGNLEHV-UHFFFAOYSA-N
XLogP2.97
TPSA132.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 52.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butylurea;2-(2,4-dimethoxyphenyl)-4-phenyl-1,3-oxazolidine-5-carboxylic acid?
The IUPAC name of butylurea;2-(2,4-dimethoxyphenyl)-4-phenyl-1,3-oxazolidine-5-carboxylic acid (CID 67763359) is butylurea;2-(2,4-dimethoxyphenyl)-4-phenyl-1,3-oxazolidine-5-carboxylic acid.
What is the SMILES notation for butylurea;2-(2,4-dimethoxyphenyl)-4-phenyl-1,3-oxazolidine-5-carboxylic acid?
The canonical SMILES for butylurea;2-(2,4-dimethoxyphenyl)-4-phenyl-1,3-oxazolidine-5-carboxylic acid is CCCCNC(N)=O.COc1ccc(C2NC(c3ccccc3)C(C(=O)O)O2)c(OC)c1.
What is the InChIKey of butylurea;2-(2,4-dimethoxyphenyl)-4-phenyl-1,3-oxazolidine-5-carboxylic acid?
The InChIKey is DWCIMLQTGNLEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5.C5H12N2O/c1-22-12-8-9-13(14(10-12)23-2)17-19-15(16(24-17)18(20)21)11-6-4-3-5-7-11;1-2-3-4-7-5(6)8/h3-10,15-17,19H,1-2H3,(H,20,21);2-4H2,1H3,(H3,6,7,8).
What are the key properties of butylurea;2-(2,4-dimethoxyphenyl)-4-phenyl-1,3-oxazolidine-5-carboxylic acid?
butylurea;2-(2,4-dimethoxyphenyl)-4-phenyl-1,3-oxazolidine-5-carboxylic acid has a molecular weight of 445.52 g/mol, XLogP of 2.97, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butylurea;2-(2,4-dimethoxyphenyl)-4-phenyl-1,3-oxazolidine-5-carboxylic acid is sourced from PubChem (CID 67763359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).