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Chemical ID: 4859775
Chemical ID:
4859775
Name [?]:
4-(4-chlorobenzoyl)-3-hydroxy-1-(3-morpholinopropyl)-5-(4-propoxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
CCCOc1ccc(cc1)C2C(=C(C(=O)N2CCCN3CCOCC3)O)C(=O)c4ccc(cc4)Cl
InChi [?]:
InChI=1/C27H31ClN2O5/c1-2-16-35-22-10-6-19(7-11-22)24-23(25(31)20-4-8-21(28)9-5-20)26(32)27(33)30(24)13-3-12-29-14-17-34-18-15-29/h4-11,24,32H,2-3,12-18H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,18,30,34,7,9,31,33,6,10,19,17,21,25,3,22,24,8,29,32,5,12,11,27,13,14,35,20,16,28,26,15,23,4/E:(4,5)(6,7)(8,9)(10,11)(14,15)(17,18)/rA:35cCCCOCCCCCCCCCCONCCCNCCOCCOCOCCCCCCCl/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;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: | C27H31ClN2O5 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.3166 |
Area: | 773.133 |
Solvation: | -7.01171 |
Coulombic: | -64.2584 |
Bond Count [?]
All: | 38 |
Single: | 29 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 498.998 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 4.33 |
LogP (Chemaxon): | 0.98 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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