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Chemical ID: 4863245
Chemical ID:
4863245
Name [?]:
3-hydroxy-4-(4-methoxybenzoyl)-1-(3-morpholinopropyl)-5-(4-propoxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
CCCOc1ccc(cc1)C2C(=C(C(=O)N2CCCN3CCOCC3)O)C(=O)c4ccc(cc4)OC
InChi [?]:
InChI=1/C28H34N2O6/c1-3-17-36-23-11-5-20(6-12-23)25-24(26(31)21-7-9-22(34-2)10-8-21)27(32)28(33)30(25)14-4-13-29-15-18-35-19-16-29/h5-12,25,32H,3-4,13-19H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,36,2,18,7,9,30,34,31,33,6,10,19,17,21,25,3,22,24,8,29,32,5,12,11,27,13,14,20,16,28,26,15,35,23,4/E:(5,6)(7,8)(9,10)(11,12)(15,16)(18,19)/rA:36cCCCOCCCCCCCCCCONCCCNCCOCCOCOCCCCCCOC/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;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H34N2O6 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.1304 |
Area: | 773.55 |
Solvation: | -8.20836 |
Coulombic: | -70.4474 |
Bond Count [?]
All: | 39 |
Single: | 30 |
Double: | 9 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 494.579 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 3.62 |
LogP (Chemaxon): | 0.37 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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