dimethyl 5-[(1,3-diethoxy-3-oxoprop-1-enyl)amino]benzene-1,3-dicarboxylate

C17H21NO7 — CID 70595910

IUPACdimethyl 5-[(1,3-diethoxy-3-oxoprop-1-enyl)amino]benzene-1,3-dicarboxylate
SMILESCCOC(=O)C=C(Nc1cc(C(=O)OC)cc(C(=O)OC)c1)OCC
InChIInChI=1S/C17H21NO7/c1-5-24-14(10-15(19)25-6-2)18-13-8-11(16(20)22-3)7-12(9-13)17(21)23-4/h7-10,18H,5-6H2,1-4H3
InChIKeyMJOXCESWGBGRHC-UHFFFAOYSA-N
MW351.36 g/mol
LogP2.11
Rot. Bonds8

About dimethyl 5-[(1,3-diethoxy-3-oxoprop-1-enyl)amino]benzene-1,3-dicarboxylate

dimethyl 5-[(1,3-diethoxy-3-oxoprop-1-enyl)amino]benzene-1,3-dicarboxylate (PubChem CID 70595910) has the molecular formula C17H21NO7 and a molecular weight of 351.36 g/mol. Its IUPAC name is dimethyl 5-[(1,3-diethoxy-3-oxoprop-1-enyl)amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[(1,3-diethoxy-3-oxoprop-1-enyl)amino]benzene-1,3-dicarboxylate
PubChem CID70595910
Molecular FormulaC17H21NO7
Molecular Weight351.36 g/mol
Exact Mass351.13
IUPAC Namedimethyl 5-[(1,3-diethoxy-3-oxoprop-1-enyl)amino]benzene-1,3-dicarboxylate
SMILESCCOC(=O)C=C(Nc1cc(C(=O)OC)cc(C(=O)OC)c1)OCC
InChIInChI=1S/C17H21NO7/c1-5-24-14(10-15(19)25-6-2)18-13-8-11(16(20)22-3)7-12(9-13)17(21)23-4/h7-10,18H,5-6H2,1-4H3
InChIKeyMJOXCESWGBGRHC-UHFFFAOYSA-N
XLogP2.11
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-anilino-3-ethoxyprop-2-enoate
CID 134965234
dimethyl 5-[[(E)-4-ethoxy-4-oxobut-2-enoyl]carbamothioylamino]benzene-1,3-dicarboxylate
CID 6234837
dimethyl 5-[[(2S)-2-aminobutanoyl]amino]benzene-1,3-dicarboxylate;hydrochloride
CID 119263133
dimethyl 5-acetamidobenzene-1,3-dicarboxylate
CID 610627
dimethyl 5-[[5-[3,5-bis(methoxycarbonyl)anilino]-5-oxopentanoyl]amino]benzene-1,3-dicarboxylate
CID 4100677
ethyl (E)-3-methoxy-3-phenylprop-2-enoate
CID 68584261
dimethyl 5-(undecanoylamino)benzene-1,3-dicarboxylate
CID 3567810
dimethyl 5-(nonanoylamino)benzene-1,3-dicarboxylate
CID 3527514
diethyl 5-[(2-bromoacetyl)amino]benzene-1,3-dicarboxylate
CID 60651216
diethyl 5-(methylamino)benzene-1,3-dicarboxylate
CID 101449112
methyl 3-[[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]carbamoyl]benzoate
CID 55759537
dimethyl 5-(3-aminobutanoylamino)benzene-1,3-dicarboxylate
CID 61254635

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[(1,3-diethoxy-3-oxoprop-1-enyl)amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[(1,3-diethoxy-3-oxoprop-1-enyl)amino]benzene-1,3-dicarboxylate (CID 70595910) is dimethyl 5-[(1,3-diethoxy-3-oxoprop-1-enyl)amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[(1,3-diethoxy-3-oxoprop-1-enyl)amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[(1,3-diethoxy-3-oxoprop-1-enyl)amino]benzene-1,3-dicarboxylate is CCOC(=O)C=C(Nc1cc(C(=O)OC)cc(C(=O)OC)c1)OCC.
What is the InChIKey of dimethyl 5-[(1,3-diethoxy-3-oxoprop-1-enyl)amino]benzene-1,3-dicarboxylate?
The InChIKey is MJOXCESWGBGRHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO7/c1-5-24-14(10-15(19)25-6-2)18-13-8-11(16(20)22-3)7-12(9-13)17(21)23-4/h7-10,18H,5-6H2,1-4H3.
What are the key properties of dimethyl 5-[(1,3-diethoxy-3-oxoprop-1-enyl)amino]benzene-1,3-dicarboxylate?
dimethyl 5-[(1,3-diethoxy-3-oxoprop-1-enyl)amino]benzene-1,3-dicarboxylate has a molecular weight of 351.36 g/mol, XLogP of 2.11, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[(1,3-diethoxy-3-oxoprop-1-enyl)amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 70595910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).