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Chemical ID: 7035028
Chemical ID:
7035028
Name [?]:
5-(3-benzyloxyphenyl)-4-(4-chlorobenzoyl)-1-(3-dimethylaminopropyl)-3-hydroxy-5H-pyrrol-2-one
SMILES [?]:
CN(C)CCCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)Cl)c3cccc(c3)OCc4ccccc4
InChi [?]:
InChI=1/C29H29ClN2O4/c1-31(2)16-7-17-32-26(22-10-6-11-24(18-22)36-19-20-8-4-3-5-9-20)25(28(34)29(32)35)27(33)21-12-14-23(30)15-13-21/h3-6,8-15,18,26,34H,7,16-17,19H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,34,33,35,25,5,32,36,24,26,17,21,18,20,4,6,28,30,31,16,23,19,27,9,8,14,10,11,22,2,7,15,13,12,29/E:(1,2)(4,5)(8,9)(12,13)(14,15)/rA:36cCNCCCCNCCCCOOCOCCCCCCClCCCCCCOCCCCCCC/rB:s1;s2;s2;s4;s5;s6;s7;s8;d9;s7s10;d11;s10;s9;d14;s14;s16;d17;s18;d19;d16s20;s19;s8;s23;d24;s25;d26;d23s27;s27;s29;s30;s31;d32;s33;d34;d31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H29ClN2O4 |
All Atoms: | 65 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.8759 |
Area: | 788.771 |
Solvation: | -5.84341 |
Coulombic: | -58.055 |
Bond Count [?]
All: | 39 |
Single: | 27 |
Double: | 12 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 505.004 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 5.66 |
LogP (Chemaxon): | 1.39 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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