bis(but-2-enedioic acid);N,2-dimethyl-6-[7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxy-1-benzofuran-3-carboxamide

C34H35N3O13 — CID 67096608

IUPACbis(but-2-enedioic acid);N,2-dimethyl-6-[7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxy-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(C)oc2cc(Oc3ccnc4cc(OCCN5CCOCC5)ccc34)ccc12.O=C(O)C=CC(=O)O.O=C(O)C=CC(=O)O
InChIInChI=1S/C26H27N3O5.2C4H4O4/c1-17-25(26(30)27-2)21-6-4-19(16-24(21)33-17)34-23-7-8-28-22-15-18(3-5-20(22)23)32-14-11-29-9-12-31-13-10-29;2*5-3(6)1-2-4(7)8/h3-8,15-16H,9-14H2,1-2H3,(H,27,30);2*1-2H,(H,5,6)(H,7,8)
InChIKeyYQFIBJRVGLVBBX-UHFFFAOYSA-N
MW693.66 g/mol
LogP3.58
Rot. Bonds11

About bis(but-2-enedioic acid);N,2-dimethyl-6-[7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxy-1-benzofuran-3-carboxamide

bis(but-2-enedioic acid);N,2-dimethyl-6-[7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxy-1-benzofuran-3-carboxamide (PubChem CID 67096608) has the molecular formula C34H35N3O13 and a molecular weight of 693.66 g/mol. Its IUPAC name is bis(but-2-enedioic acid);N,2-dimethyl-6-[7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxy-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Namebis(but-2-enedioic acid);N,2-dimethyl-6-[7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxy-1-benzofuran-3-carboxamide
PubChem CID67096608
Molecular FormulaC34H35N3O13
Molecular Weight693.66 g/mol
Exact Mass693.22
IUPAC Namebis(but-2-enedioic acid);N,2-dimethyl-6-[7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxy-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(C)oc2cc(Oc3ccnc4cc(OCCN5CCOCC5)ccc34)ccc12.O=C(O)C=CC(=O)O.O=C(O)C=CC(=O)O
InChIInChI=1S/C26H27N3O5.2C4H4O4/c1-17-25(26(30)27-2)21-6-4-19(16-24(21)33-17)34-23-7-8-28-22-15-18(3-5-20(22)23)32-14-11-29-9-12-31-13-10-29;2*5-3(6)1-2-4(7)8/h3-8,15-16H,9-14H2,1-2H3,(H,27,30);2*1-2H,(H,5,6)(H,7,8)
InChIKeyYQFIBJRVGLVBBX-UHFFFAOYSA-N
XLogP3.58
TPSA235.26 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.66
LogP ≤ 53.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(but-2-enedioic acid);N,2-dimethyl-6-[7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxy-1-benzofuran-3-carboxamide?
The IUPAC name of bis(but-2-enedioic acid);N,2-dimethyl-6-[7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxy-1-benzofuran-3-carboxamide (CID 67096608) is bis(but-2-enedioic acid);N,2-dimethyl-6-[7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxy-1-benzofuran-3-carboxamide.
What is the SMILES notation for bis(but-2-enedioic acid);N,2-dimethyl-6-[7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxy-1-benzofuran-3-carboxamide?
The canonical SMILES for bis(but-2-enedioic acid);N,2-dimethyl-6-[7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxy-1-benzofuran-3-carboxamide is CNC(=O)c1c(C)oc2cc(Oc3ccnc4cc(OCCN5CCOCC5)ccc34)ccc12.O=C(O)C=CC(=O)O.O=C(O)C=CC(=O)O.
What is the InChIKey of bis(but-2-enedioic acid);N,2-dimethyl-6-[7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxy-1-benzofuran-3-carboxamide?
The InChIKey is YQFIBJRVGLVBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O5.2C4H4O4/c1-17-25(26(30)27-2)21-6-4-19(16-24(21)33-17)34-23-7-8-28-22-15-18(3-5-20(22)23)32-14-11-29-9-12-31-13-10-29;2*5-3(6)1-2-4(7)8/h3-8,15-16H,9-14H2,1-2H3,(H,27,30);2*1-2H,(H,5,6)(H,7,8).
What are the key properties of bis(but-2-enedioic acid);N,2-dimethyl-6-[7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxy-1-benzofuran-3-carboxamide?
bis(but-2-enedioic acid);N,2-dimethyl-6-[7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxy-1-benzofuran-3-carboxamide has a molecular weight of 693.66 g/mol, XLogP of 3.58, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis(but-2-enedioic acid);N,2-dimethyl-6-[7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxy-1-benzofuran-3-carboxamide is sourced from PubChem (CID 67096608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).