dimethyl (E)-2-(4-heptoxycarbonylanilino)but-2-enedioate

C20H27NO6 — CID 168567708

IUPACdimethyl (E)-2-(4-heptoxycarbonylanilino)but-2-enedioate
SMILESCCCCCCCOC(=O)c1ccc(N/C(=C/C(=O)OC)C(=O)OC)cc1
InChIInChI=1S/C20H27NO6/c1-4-5-6-7-8-13-27-19(23)15-9-11-16(12-10-15)21-17(20(24)26-3)14-18(22)25-2/h9-12,14,21H,4-8,13H2,1-3H3/b17-14+
InChIKeyMUJFZOVRBXNJCL-SAPNQHFASA-N
MW377.44 g/mol
LogP3.46
Rot. Bonds11

About dimethyl (E)-2-(4-heptoxycarbonylanilino)but-2-enedioate

dimethyl (E)-2-(4-heptoxycarbonylanilino)but-2-enedioate (PubChem CID 168567708) has the molecular formula C20H27NO6 and a molecular weight of 377.44 g/mol. Its IUPAC name is dimethyl (E)-2-(4-heptoxycarbonylanilino)but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-(4-heptoxycarbonylanilino)but-2-enedioate
PubChem CID168567708
Molecular FormulaC20H27NO6
Molecular Weight377.44 g/mol
Exact Mass377.18
IUPAC Namedimethyl (E)-2-(4-heptoxycarbonylanilino)but-2-enedioate
SMILESCCCCCCCOC(=O)c1ccc(N/C(=C/C(=O)OC)C(=O)OC)cc1
InChIInChI=1S/C20H27NO6/c1-4-5-6-7-8-13-27-19(23)15-9-11-16(12-10-15)21-17(20(24)26-3)14-18(22)25-2/h9-12,14,21H,4-8,13H2,1-3H3/b17-14+
InChIKeyMUJFZOVRBXNJCL-SAPNQHFASA-N
XLogP3.46
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

pentyl 4-(3-methylbut-2-enoylamino)benzoate
CID 19177465
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
butyl 4-(decanoylamino)benzoate
CID 3404776
1-O-dodecyl 4-O-[(Z)-octadec-9-enyl] benzene-1,4-dicarboxylate
CID 67832081
1-O-dodecyl 4-O-octadec-9-enyl benzene-1,4-dicarboxylate
CID 54427395
methane;1-O-methyl 4-O-pentyl benzene-1,4-dicarboxylate
CID 158882283
pentyl 4-[(4-hexoxybenzoyl)amino]benzoate
CID 19170775
4-(4-hexoxycarbonylanilino)-4-oxobutanoic acid
CID 110442715
1-O-butyl 4-O-[(Z)-docos-13-enyl] benzene-1,4-dicarboxylate
CID 67832086
butyl 4-[[(Z)-but-2-enoyl]amino]benzoate
CID 97305674
butyl 4-(but-2-enoylamino)benzoate
CID 73010674

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-(4-heptoxycarbonylanilino)but-2-enedioate?
The IUPAC name of dimethyl (E)-2-(4-heptoxycarbonylanilino)but-2-enedioate (CID 168567708) is dimethyl (E)-2-(4-heptoxycarbonylanilino)but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-(4-heptoxycarbonylanilino)but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-(4-heptoxycarbonylanilino)but-2-enedioate is CCCCCCCOC(=O)c1ccc(N/C(=C/C(=O)OC)C(=O)OC)cc1.
What is the InChIKey of dimethyl (E)-2-(4-heptoxycarbonylanilino)but-2-enedioate?
The InChIKey is MUJFZOVRBXNJCL-SAPNQHFASA-N. The full InChI is InChI=1S/C20H27NO6/c1-4-5-6-7-8-13-27-19(23)15-9-11-16(12-10-15)21-17(20(24)26-3)14-18(22)25-2/h9-12,14,21H,4-8,13H2,1-3H3/b17-14+.
What are the key properties of dimethyl (E)-2-(4-heptoxycarbonylanilino)but-2-enedioate?
dimethyl (E)-2-(4-heptoxycarbonylanilino)but-2-enedioate has a molecular weight of 377.44 g/mol, XLogP of 3.46, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-(4-heptoxycarbonylanilino)but-2-enedioate is sourced from PubChem (CID 168567708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).