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Chemical ID: 4852985
Chemical ID:
4852985
Name [?]:
3-hydroxy-5-(4-methoxyphenyl)-1-(3-morpholinopropyl)-4-(3-phenylprop-2-enoyl)-5H-pyrrol-2-one
SMILES [?]:
COc1ccc(cc1)C2C(=C(C(=O)N2CCCN3CCOCC3)O)C(=O)C=Cc4ccccc4
InChi [?]:
InChI=1/C27H30N2O5/c1-33-22-11-9-21(10-12-22)25-24(23(30)13-8-20-6-3-2-4-7-20)26(31)27(32)29(25)15-5-14-28-16-18-34-19-17-28/h2-4,6-13,25,31H,5,14-19H2,1H3
InChi Info:
AuxInfo=1/0/N:1,32,31,33,16,30,34,28,5,7,4,8,27,17,15,19,23,20,22,29,6,3,25,10,9,11,12,18,14,26,24,13,2,21/E:(3,4)(6,7)(9,10)(11,12)(16,17)(18,19)/rA:34cCOCCCCCCCCCCONCCCNCCOCCOCOCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;d12;s9s12;s14;s15;s16;s17;s18;s19;s20;s21;s18s22;s11;s10;d25;s25;w27;s28;s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H30N2O5 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.68157 |
Area: | 706.458 |
Solvation: | -7.97987 |
Coulombic: | -62.529 |
Bond Count [?]
All: | 37 |
Single: | 27 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 462.538 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 3.2 |
LogP (Chemaxon): | 0.56 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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