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Chemical ID: 7035034
Chemical ID:
7035034
Name [?]:
5-(3-benzyloxyphenyl)-4-(4-chlorobenzoyl)-1-(2-diethylaminoethyl)-3-hydroxy-5H-pyrrol-2-one
SMILES [?]:
CCN(CC)CCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)Cl)c3cccc(c3)OCc4ccccc4
InChi [?]:
InChI=1/C30H31ClN2O4/c1-3-32(4-2)17-18-33-27(23-11-8-12-25(19-23)37-20-21-9-6-5-7-10-21)26(29(35)30(33)36)28(34)22-13-15-24(31)16-14-22/h5-16,19,27,35H,3-4,17-18,20H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,5,2,4,35,34,36,26,33,37,25,27,18,22,19,21,6,7,29,31,32,17,24,20,28,10,9,15,11,12,23,3,8,16,14,13,30/E:(1,2)(3,4)(6,7)(9,10)(13,14)(15,16)/rA:37cCCNCCCCNCCCCOOCOCCCCCCClCCCCCCOCCCCCCC/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;d10;s8s11;d12;s11;s10;d15;s15;s17;d18;s19;d20;d17s21;s20;s9;s24;d25;s26;d27;d24s28;s28;s30;s31;s32;d33;s34;d35;d32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H31ClN2O4 |
All Atoms: | 68 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 14.452 |
Area: | 806.552 |
Solvation: | -5.71185 |
Coulombic: | -58.5354 |
Bond Count [?]
All: | 40 |
Single: | 28 |
Double: | 12 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 519.031 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 6.14 |
LogP (Chemaxon): | 2.32 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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