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Chemical ID: 6117349
Chemical ID:
6117349
Name [?]:
1-(3-dibutylaminopropyl)-3-hydroxy-4-(4-methoxybenzoyl)-5-(2-methoxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCN(CCCC)CCCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)OC)c3ccccc3OC
InChi [?]:
InChI=1/C30H40N2O5/c1-5-7-18-31(19-8-6-2)20-11-21-32-27(24-12-9-10-13-25(24)37-4)26(29(34)30(32)35)28(33)22-14-16-23(36-3)17-15-22/h9-10,12-17,27,34H,5-8,11,18-21H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,9,29,37,2,8,3,7,32,33,11,31,34,23,27,24,26,4,6,10,12,22,25,30,35,15,14,20,16,17,5,13,21,19,18,28,36/E:(1,2)(5,6)(7,8)(14,15)(16,17)(18,19)/rA:37cCCCCNCCCCCCCNCCCCOOCOCCCCCCOCCCCCCCOC/rB:s1;s2;s3;s4;s5;s6;s7;s8;s5;s10;s11;s12;s13;s14;d15;s13s16;d17;s16;s15;d20;s20;s22;d23;s24;d25;d22s26;s25;s28;s14;s30;d31;s32;d33;d30s34;s35;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H40N2O5 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.7295 |
Area: | 769.428 |
Solvation: | -6.5062 |
Coulombic: | -63.8645 |
Bond Count [?]
All: | 39 |
Single: | 30 |
Double: | 9 |
Rotors: | 15 |
Chiral: | 0 |
Rigid Segments: | 12 |
Chemical Properties
Molecular Weight: | 508.649 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 5.94 |
LogP (Chemaxon): | 1.21 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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