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Chemical ID: 7035865
Chemical ID:
7035865
Name [?]:
1-benzyl-5-(3-butoxyphenyl)-3-hydroxy-4-(4-methoxybenzoyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCOc1cccc(c1)C2C(=C(C(=O)N2Cc3ccccc3)O)C(=O)c4ccc(cc4)OC
InChi [?]:
InChI=1/C29H29NO5/c1-3-4-17-35-24-12-8-11-22(18-24)26-25(27(31)21-13-15-23(34-2)16-14-21)28(32)29(33)30(26)19-20-9-6-5-7-10-20/h5-16,18,26,32H,3-4,17,19H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,35,2,3,22,21,23,8,20,24,9,7,29,33,30,32,4,11,18,19,28,10,31,6,13,12,26,14,15,17,27,25,16,34,5/E:(6,7)(9,10)(13,14)(15,16)/rA:35cCCCCOCCCCCCCCCCONCCCCCCCOCOCCCCCCOC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s10;s12;d13;s14;d15;s12s15;s17;s18;s19;d20;s21;d22;d19s23;s14;s13;d26;s26;s28;d29;s30;d31;d28s32;s31;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H29NO5 |
All Atoms: | 64 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.1497 |
Area: | 733.979 |
Solvation: | -6.19979 |
Coulombic: | -60.308 |
Bond Count [?]
All: | 38 |
Single: | 26 |
Double: | 12 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 471.544 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 6.09 |
LogP (Chemaxon): | 4.7 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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