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Chemical ID: 7034046
Chemical ID:
7034046
Name [?]:
5-(3-allyloxyphenyl)-1-benzyl-3-hydroxy-4-(4-propoxybenzoyl)-5H-pyrrol-2-one
SMILES [?]:
CCCOc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3cccc(c3)OCC=C)Cc4ccccc4)O
InChi [?]:
InChI=1/C30H29NO5/c1-3-17-35-24-15-13-22(14-16-24)28(32)26-27(23-11-8-12-25(19-23)36-18-4-2)31(30(34)29(26)33)20-21-9-6-5-7-10-21/h4-16,19,27,33H,2-3,17-18,20H2,1H3
InChi Info:
AuxInfo=1/0/N:1,28,2,27,33,32,34,21,31,35,20,22,7,9,6,10,3,26,24,29,30,8,19,5,23,13,18,11,14,15,17,12,36,16,4,25/E:(6,7)(9,10)(13,14)(15,16)/rA:36cCCCOCCCCCCCOCCCONCCCCCCCOCCCCCCCCCCO/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;d13;s14;d15;s15;s13s17;s18;s19;d20;s21;d22;d19s23;s23;s25;s26;d27;s17;s29;s30;d31;s32;d33;d30s34;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H29NO5 |
All Atoms: | 65 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.7513 |
Area: | 759.525 |
Solvation: | -6.23683 |
Coulombic: | -61.9171 |
Bond Count [?]
All: | 39 |
Single: | 26 |
Double: | 13 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 483.555 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 6.13 |
LogP (Chemaxon): | 5.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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