dimethyl (E)-2-(4-pentan-3-yloxyanilino)but-2-enedioate

C17H23NO5 — CID 168568896

IUPACdimethyl (E)-2-(4-pentan-3-yloxyanilino)but-2-enedioate
SMILESCCC(CC)Oc1ccc(N/C(=C/C(=O)OC)C(=O)OC)cc1
InChIInChI=1S/C17H23NO5/c1-5-13(6-2)23-14-9-7-12(8-10-14)18-15(17(20)22-4)11-16(19)21-3/h7-11,13,18H,5-6H2,1-4H3/b15-11+
InChIKeyVGGNSZJYBGHAND-RVDMUPIBSA-N
MW321.37 g/mol
LogP2.90
Rot. Bonds8

About dimethyl (E)-2-(4-pentan-3-yloxyanilino)but-2-enedioate

dimethyl (E)-2-(4-pentan-3-yloxyanilino)but-2-enedioate (PubChem CID 168568896) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is dimethyl (E)-2-(4-pentan-3-yloxyanilino)but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-(4-pentan-3-yloxyanilino)but-2-enedioate
PubChem CID168568896
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Namedimethyl (E)-2-(4-pentan-3-yloxyanilino)but-2-enedioate
SMILESCCC(CC)Oc1ccc(N/C(=C/C(=O)OC)C(=O)OC)cc1
InChIInChI=1S/C17H23NO5/c1-5-13(6-2)23-14-9-7-12(8-10-14)18-15(17(20)22-4)11-16(19)21-3/h7-11,13,18H,5-6H2,1-4H3/b15-11+
InChIKeyVGGNSZJYBGHAND-RVDMUPIBSA-N
XLogP2.90
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl (E)-2-[4-[2-(diethylamino)ethoxy]anilino]but-2-enedioate
CID 168568093
dimethyl (E)-2-[4-(2-amino-2-oxoethoxy)anilino]but-2-enedioate
CID 168570210
dimethyl (E)-2-[4-(2,2,2-trifluoroethoxy)anilino]but-2-enedioate
CID 168568796
dimethyl (E)-2-[4-[2-(dimethylamino)ethyl]anilino]but-2-enedioate
CID 168568822
dimethyl (E)-2-[4-(2-chlorophenoxy)anilino]but-2-enedioate
CID 168566601
dimethyl (E)-2-[4-[(4-ethoxyphenyl)sulfamoyl]anilino]but-2-enedioate
CID 168568435
dimethyl (E)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]but-2-enedioate
CID 168570010
dimethyl (E)-2-(4-sulfamoylanilino)but-2-enedioate
CID 168565932
4-[[3-[4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]phenyl]-3-oxopropanoyl]amino]benzoic acid
CID 168568509
dimethyl (E)-2-[4-[di(propan-2-yl)sulfamoyl]anilino]but-2-enedioate
CID 168569517
dimethyl (E)-2-[4-(difluoromethoxy)-3-methoxyanilino]but-2-enedioate
CID 168566189
dimethyl (Z)-2-(3,4-dichloroanilino)but-2-enedioate
CID 22301916

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-(4-pentan-3-yloxyanilino)but-2-enedioate?
The IUPAC name of dimethyl (E)-2-(4-pentan-3-yloxyanilino)but-2-enedioate (CID 168568896) is dimethyl (E)-2-(4-pentan-3-yloxyanilino)but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-(4-pentan-3-yloxyanilino)but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-(4-pentan-3-yloxyanilino)but-2-enedioate is CCC(CC)Oc1ccc(N/C(=C/C(=O)OC)C(=O)OC)cc1.
What is the InChIKey of dimethyl (E)-2-(4-pentan-3-yloxyanilino)but-2-enedioate?
The InChIKey is VGGNSZJYBGHAND-RVDMUPIBSA-N. The full InChI is InChI=1S/C17H23NO5/c1-5-13(6-2)23-14-9-7-12(8-10-14)18-15(17(20)22-4)11-16(19)21-3/h7-11,13,18H,5-6H2,1-4H3/b15-11+.
What are the key properties of dimethyl (E)-2-(4-pentan-3-yloxyanilino)but-2-enedioate?
dimethyl (E)-2-(4-pentan-3-yloxyanilino)but-2-enedioate has a molecular weight of 321.37 g/mol, XLogP of 2.90, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-(4-pentan-3-yloxyanilino)but-2-enedioate is sourced from PubChem (CID 168568896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).