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Chemical ID: 4858564
Chemical ID:
4858564
Name [?]:
5-(3-allyloxyphenyl)-4-(4-chlorobenzoyl)-3-hydroxy-1-(3-morpholinopropyl)-5H-pyrrol-2-one
SMILES [?]:
C=CCOc1cccc(c1)C2C(=C(C(=O)N2CCCN3CCOCC3)O)C(=O)c4ccc(cc4)Cl
InChi [?]:
InChI=1/C27H29ClN2O5/c1-2-15-35-22-6-3-5-20(18-22)24-23(25(31)19-7-9-21(28)10-8-19)26(32)27(33)30(24)12-4-11-29-13-16-34-17-14-29/h2-3,5-10,18,24,32H,1,4,11-17H2
InChi Info:
AuxInfo=1/0/N:1,2,7,18,8,6,30,34,31,33,19,17,21,25,3,22,24,10,29,9,32,5,12,11,27,13,14,35,20,16,28,26,15,23,4/E:(7,8)(9,10)(13,14)(16,17)/rA:35cCCCOCCCCCCCCCCONCCCNCCOCCOCOCCCCCCCl/rB:d1;s2;s3;s4;s5;d6;s7;d8;d5s9;s9;s11;d12;s13;d14;s11s14;s16;s17;s18;s19;s20;s21;s22;s23;s20s24;s13;s12;d27;s27;s29;d30;s31;d32;d29s33;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H29ClN2O5 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.3702 |
Area: | 769.317 |
Solvation: | -6.86276 |
Coulombic: | -65.7 |
Bond Count [?]
All: | 38 |
Single: | 28 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 496.982 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 4.16 |
LogP (Chemaxon): | 0.95 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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