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Chemical ID: 7035055
Chemical ID:
7035055
Name [?]:
5-(3-benzyloxyphenyl)-4-(4-chlorobenzoyl)-1-(3-diethylaminopropyl)-3-hydroxy-5H-pyrrol-2-one
SMILES [?]:
CCN(CC)CCCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)Cl)c3cccc(c3)OCc4ccccc4
InChi [?]:
InChI=1/C31H33ClN2O4/c1-3-33(4-2)18-9-19-34-28(24-12-8-13-26(20-24)38-21-22-10-6-5-7-11-22)27(30(36)31(34)37)29(35)23-14-16-25(32)17-15-23/h5-8,10-17,20,28,36H,3-4,9,18-19,21H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,5,2,4,36,35,37,27,7,34,38,26,28,19,23,20,22,6,8,30,32,33,18,25,21,29,11,10,16,12,13,24,3,9,17,15,14,31/E:(1,2)(3,4)(6,7)(10,11)(14,15)(16,17)/rA:38cCCNCCCCCNCCCCOOCOCCCCCCClCCCCCCOCCCCCCC/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;s10;d11;s9s12;d13;s12;s11;d16;s16;s18;d19;s20;d21;d18s22;s21;s10;s25;d26;s27;d28;d25s29;s29;s31;s32;s33;d34;s35;d36;d33s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H33ClN2O4 |
All Atoms: | 71 |
Heavy Atoms: | 38 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 15.0714 |
Area: | 834.464 |
Solvation: | -5.79023 |
Coulombic: | -58.3921 |
Bond Count [?]
All: | 41 |
Single: | 29 |
Double: | 12 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 533.057 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 6.5 |
LogP (Chemaxon): | 2.04 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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