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Chemical ID: 4880621
Chemical ID:
4880621
Name [?]:
4-(4-allyloxybenzoyl)-1-(3-dimethylaminopropyl)-3-hydroxy-5-(4-propoxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
CCCOc1ccc(cc1)C2C(=C(C(=O)N2CCCN(C)C)O)C(=O)c3ccc(cc3)OCC=C
InChi [?]:
InChI=1/C28H34N2O5/c1-5-18-34-22-12-8-20(9-13-22)25-24(27(32)28(33)30(25)17-7-16-29(3)4)26(31)21-10-14-23(15-11-21)35-19-6-2/h6,8-15,25,32H,2,5,7,16-19H2,1,3-4H3
InChi Info:
AuxInfo=1/0/N:1,35,21,22,2,34,18,7,9,27,31,6,10,28,30,19,17,3,33,8,26,5,29,12,11,24,13,14,20,16,25,23,15,4,32/E:(3,4)(8,9)(10,11)(12,13)(14,15)/rA:35cCCCOCCCCCCCCCCONCCCNCCOCOCCCCCCOCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;s11;d12;s13;d14;s11s14;s16;s17;s18;s19;s20;s20;s13;s12;d24;s24;s26;d27;s28;d29;d26s30;s29;s32;s33;d34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H34N2O5 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.7499 |
Area: | 783.568 |
Solvation: | -6.83933 |
Coulombic: | -64.6047 |
Bond Count [?]
All: | 37 |
Single: | 27 |
Double: | 10 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 478.58 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 4.64 |
LogP (Chemaxon): | 0.43 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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