(E)-but-2-enedioic acid;bis(1-N'-(4-fluorophenyl)-1-N-[4-[7-methoxy-6-(methylcarbamoyl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide)

C62H54F2N8O14 — CID 169490726

IUPAC(E)-but-2-enedioic acid;bis(1-N'-(4-fluorophenyl)-1-N-[4-[7-methoxy-6-(methylcarbamoyl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide)
SMILESCNC(=O)c1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)ccnc2cc1OC.CNC(=O)c1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)ccnc2cc1OC.O=C(O)/C=C/C(=O)O
InChIInChI=1S/2C29H25FN4O5.C4H4O4/c2*1-31-26(35)22-15-21-23(16-25(22)38-2)32-14-11-24(21)39-20-9-7-19(8-10-20)34-28(37)29(12-13-29)27(36)33-18-5-3-17(30)4-6-18;5-3(6)1-2-4(7)8/h2*3-11,14-16H,12-13H2,1-2H3,(H,31,35)(H,33,36)(H,34,37);1-2H,(H,5,6)(H,7,8)/b;;2-1+
InChIKeySHABPCPLQZKNFG-WXXKFALUSA-N
MW1173.15 g/mol
LogP9.50
Rot. Bonds18

About (E)-but-2-enedioic acid;bis(1-N'-(4-fluorophenyl)-1-N-[4-[7-methoxy-6-(methylcarbamoyl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide)

(E)-but-2-enedioic acid;bis(1-N'-(4-fluorophenyl)-1-N-[4-[7-methoxy-6-(methylcarbamoyl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide) (PubChem CID 169490726) has the molecular formula C62H54F2N8O14 and a molecular weight of 1173.15 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;bis(1-N'-(4-fluorophenyl)-1-N-[4-[7-methoxy-6-(methylcarbamoyl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide).

Molecular Properties

Compound Name(E)-but-2-enedioic acid;bis(1-N'-(4-fluorophenyl)-1-N-[4-[7-methoxy-6-(methylcarbamoyl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide)
PubChem CID169490726
Molecular FormulaC62H54F2N8O14
Molecular Weight1173.15 g/mol
Exact Mass1172.37
IUPAC Name(E)-but-2-enedioic acid;bis(1-N'-(4-fluorophenyl)-1-N-[4-[7-methoxy-6-(methylcarbamoyl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide)
SMILESCNC(=O)c1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)ccnc2cc1OC.CNC(=O)c1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)ccnc2cc1OC.O=C(O)/C=C/C(=O)O
InChIInChI=1S/2C29H25FN4O5.C4H4O4/c2*1-31-26(35)22-15-21-23(16-25(22)38-2)32-14-11-24(21)39-20-9-7-19(8-10-20)34-28(37)29(12-13-29)27(36)33-18-5-3-17(30)4-6-18;5-3(6)1-2-4(7)8/h2*3-11,14-16H,12-13H2,1-2H3,(H,31,35)(H,33,36)(H,34,37);1-2H,(H,5,6)(H,7,8)/b;;2-1+
InChIKeySHABPCPLQZKNFG-WXXKFALUSA-N
XLogP9.50
TPSA311.90 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001173.15
LogP ≤ 59.50
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;bis(1-N'-(4-fluorophenyl)-1-N-[4-[7-methoxy-6-(methylcarbamoyl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide)?
The IUPAC name of (E)-but-2-enedioic acid;bis(1-N'-(4-fluorophenyl)-1-N-[4-[7-methoxy-6-(methylcarbamoyl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide) (CID 169490726) is (E)-but-2-enedioic acid;bis(1-N'-(4-fluorophenyl)-1-N-[4-[7-methoxy-6-(methylcarbamoyl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide).
What is the SMILES notation for (E)-but-2-enedioic acid;bis(1-N'-(4-fluorophenyl)-1-N-[4-[7-methoxy-6-(methylcarbamoyl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide)?
The canonical SMILES for (E)-but-2-enedioic acid;bis(1-N'-(4-fluorophenyl)-1-N-[4-[7-methoxy-6-(methylcarbamoyl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide) is CNC(=O)c1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)ccnc2cc1OC.CNC(=O)c1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)ccnc2cc1OC.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;bis(1-N'-(4-fluorophenyl)-1-N-[4-[7-methoxy-6-(methylcarbamoyl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide)?
The InChIKey is SHABPCPLQZKNFG-WXXKFALUSA-N. The full InChI is InChI=1S/2C29H25FN4O5.C4H4O4/c2*1-31-26(35)22-15-21-23(16-25(22)38-2)32-14-11-24(21)39-20-9-7-19(8-10-20)34-28(37)29(12-13-29)27(36)33-18-5-3-17(30)4-6-18;5-3(6)1-2-4(7)8/h2*3-11,14-16H,12-13H2,1-2H3,(H,31,35)(H,33,36)(H,34,37);1-2H,(H,5,6)(H,7,8)/b;;2-1+.
What are the key properties of (E)-but-2-enedioic acid;bis(1-N'-(4-fluorophenyl)-1-N-[4-[7-methoxy-6-(methylcarbamoyl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide)?
(E)-but-2-enedioic acid;bis(1-N'-(4-fluorophenyl)-1-N-[4-[7-methoxy-6-(methylcarbamoyl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide) has a molecular weight of 1173.15 g/mol, XLogP of 9.50, 18 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;bis(1-N'-(4-fluorophenyl)-1-N-[4-[7-methoxy-6-(methylcarbamoyl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide) is sourced from PubChem (CID 169490726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).