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Chemical ID: 7035985
Chemical ID:
7035985
Name [?]:
3-hydroxy-5-(3-isopentyloxyphenyl)-4-(4-methoxybenzoyl)-1-(4-pyridylmethyl)-5H-pyrrol-2-one
SMILES [?]:
CC(C)CCOc1cccc(c1)C2C(=C(C(=O)N2Cc3ccncc3)O)C(=O)c4ccc(cc4)OC
InChi [?]:
InChI=1/C29H30N2O5/c1-19(2)13-16-36-24-6-4-5-22(17-24)26-25(27(32)21-7-9-23(35-3)10-8-21)28(33)29(34)31(26)18-20-11-14-30-15-12-20/h4-12,14-15,17,19,26,33H,13,16,18H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,36,9,10,8,30,34,31,33,21,25,4,22,24,5,12,19,2,20,29,11,32,7,14,13,27,15,16,23,18,28,26,17,35,6/E:(1,2)(7,8)(9,10)(11,12)(14,15)/rA:36cCCCCCOCCCCCCCCCCONCCCCNCCOCOCCCCCCOC/rB:s1;s2;s2;s4;s5;s6;s7;d8;s9;d10;d7s11;s11;s13;d14;s15;d16;s13s16;s18;s19;s20;d21;s22;d23;d20s24;s15;s14;d27;s27;s29;d30;s31;d32;d29s33;s32;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H30N2O5 |
All Atoms: | 66 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.8715 |
Area: | 752.196 |
Solvation: | -6.93338 |
Coulombic: | -63.1169 |
Bond Count [?]
All: | 39 |
Single: | 27 |
Double: | 12 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 486.559 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 5.34 |
LogP (Chemaxon): | 3.12 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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