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Chemical ID: 7035912
Chemical ID:
7035912
Name [?]:
5-(3-benzyloxyphenyl)-1-(2-diethylaminoethyl)-3-hydroxy-4-(4-methoxybenzoyl)-5H-pyrrol-2-one
SMILES [?]:
CCN(CC)CCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)OC)c3cccc(c3)OCc4ccccc4
InChi [?]:
InChI=1/C31H34N2O5/c1-4-32(5-2)18-19-33-28(24-12-9-13-26(20-24)38-21-22-10-7-6-8-11-22)27(30(35)31(33)36)29(34)23-14-16-25(37-3)17-15-23/h6-17,20,28,35H,4-5,18-19,21H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,5,24,2,4,36,35,37,27,34,38,26,28,18,22,19,21,6,7,30,32,33,17,25,20,29,10,9,15,11,12,3,8,16,14,13,23,31/E:(1,2)(4,5)(7,8)(10,11)(14,15)(16,17)/rA:38cCCNCCCCNCCCCOOCOCCCCCCOCCCCCCCOCCCCCCC/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;d10;s8s11;d12;s11;s10;d15;s15;s17;d18;s19;d20;d17s21;s20;s23;s9;s25;d26;s27;d28;d25s29;s29;s31;s32;s33;d34;s35;d36;d33s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H34N2O5 |
All Atoms: | 72 |
Heavy Atoms: | 38 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.4187 |
Area: | 811.798 |
Solvation: | -6.87628 |
Coulombic: | -64.7888 |
Bond Count [?]
All: | 41 |
Single: | 29 |
Double: | 12 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 514.612 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 5.44 |
LogP (Chemaxon): | 1.57 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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