3-[4-[1-[4-(dimethylamino)anilino]-3-oxo-2-benzofuran-1-yl]-N-ethylanilino]propyl 2-methylprop-2-enoate

C31H35N3O4 — CID 20710254

IUPAC3-[4-[1-[4-(dimethylamino)anilino]-3-oxo-2-benzofuran-1-yl]-N-ethylanilino]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCN(CC)c1ccc(C2(Nc3ccc(N(C)C)cc3)OC(=O)c3ccccc32)cc1
InChIInChI=1S/C31H35N3O4/c1-6-34(20-9-21-37-29(35)22(2)3)26-16-12-23(13-17-26)31(28-11-8-7-10-27(28)30(36)38-31)32-24-14-18-25(19-15-24)33(4)5/h7-8,10-19,32H,2,6,9,20-21H2,1,3-5H3
InChIKeyAQYUHXPUHMFIAP-UHFFFAOYSA-N
MW513.64 g/mol
LogP5.57
Rot. Bonds11

About 3-[4-[1-[4-(dimethylamino)anilino]-3-oxo-2-benzofuran-1-yl]-N-ethylanilino]propyl 2-methylprop-2-enoate

3-[4-[1-[4-(dimethylamino)anilino]-3-oxo-2-benzofuran-1-yl]-N-ethylanilino]propyl 2-methylprop-2-enoate (PubChem CID 20710254) has the molecular formula C31H35N3O4 and a molecular weight of 513.64 g/mol. Its IUPAC name is 3-[4-[1-[4-(dimethylamino)anilino]-3-oxo-2-benzofuran-1-yl]-N-ethylanilino]propyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name3-[4-[1-[4-(dimethylamino)anilino]-3-oxo-2-benzofuran-1-yl]-N-ethylanilino]propyl 2-methylprop-2-enoate
PubChem CID20710254
Molecular FormulaC31H35N3O4
Molecular Weight513.64 g/mol
Exact Mass513.26
IUPAC Name3-[4-[1-[4-(dimethylamino)anilino]-3-oxo-2-benzofuran-1-yl]-N-ethylanilino]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCN(CC)c1ccc(C2(Nc3ccc(N(C)C)cc3)OC(=O)c3ccccc32)cc1
InChIInChI=1S/C31H35N3O4/c1-6-34(20-9-21-37-29(35)22(2)3)26-16-12-23(13-17-26)31(28-11-8-7-10-27(28)30(36)38-31)32-24-14-18-25(19-15-24)33(4)5/h7-8,10-19,32H,2,6,9,20-21H2,1,3-5H3
InChIKeyAQYUHXPUHMFIAP-UHFFFAOYSA-N
XLogP5.57
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.64
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[4-(dimethylamino)anilino]-3-oxo-2-benzofuran-1-yl]-N-ethylanilino]propyl 2-methylprop-2-enoate?
The IUPAC name of 3-[4-[1-[4-(dimethylamino)anilino]-3-oxo-2-benzofuran-1-yl]-N-ethylanilino]propyl 2-methylprop-2-enoate (CID 20710254) is 3-[4-[1-[4-(dimethylamino)anilino]-3-oxo-2-benzofuran-1-yl]-N-ethylanilino]propyl 2-methylprop-2-enoate.
What is the SMILES notation for 3-[4-[1-[4-(dimethylamino)anilino]-3-oxo-2-benzofuran-1-yl]-N-ethylanilino]propyl 2-methylprop-2-enoate?
The canonical SMILES for 3-[4-[1-[4-(dimethylamino)anilino]-3-oxo-2-benzofuran-1-yl]-N-ethylanilino]propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCN(CC)c1ccc(C2(Nc3ccc(N(C)C)cc3)OC(=O)c3ccccc32)cc1.
What is the InChIKey of 3-[4-[1-[4-(dimethylamino)anilino]-3-oxo-2-benzofuran-1-yl]-N-ethylanilino]propyl 2-methylprop-2-enoate?
The InChIKey is AQYUHXPUHMFIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O4/c1-6-34(20-9-21-37-29(35)22(2)3)26-16-12-23(13-17-26)31(28-11-8-7-10-27(28)30(36)38-31)32-24-14-18-25(19-15-24)33(4)5/h7-8,10-19,32H,2,6,9,20-21H2,1,3-5H3.
What are the key properties of 3-[4-[1-[4-(dimethylamino)anilino]-3-oxo-2-benzofuran-1-yl]-N-ethylanilino]propyl 2-methylprop-2-enoate?
3-[4-[1-[4-(dimethylamino)anilino]-3-oxo-2-benzofuran-1-yl]-N-ethylanilino]propyl 2-methylprop-2-enoate has a molecular weight of 513.64 g/mol, XLogP of 5.57, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-[4-(dimethylamino)anilino]-3-oxo-2-benzofuran-1-yl]-N-ethylanilino]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 20710254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).