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Chemical ID: 7034166
Chemical ID:
7034166
Name [?]:
3-hydroxy-5-(3-pentoxyphenyl)-4-(4-propoxybenzoyl)-1-(3-pyridylmethyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCCOc1cccc(c1)C2C(=C(C(=O)N2Cc3cccnc3)O)C(=O)c4ccc(cc4)OCCC
InChi [?]:
InChI=1/C31H34N2O5/c1-3-5-6-18-38-26-11-7-10-24(19-26)28-27(29(34)23-12-14-25(15-13-23)37-17-4-2)30(35)31(36)33(28)21-22-9-8-16-32-20-22/h7-16,19-20,28,35H,3-6,17-18,21H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,38,2,37,3,4,9,22,21,10,8,30,34,31,33,23,36,5,12,25,19,20,29,11,32,7,14,13,27,15,16,24,18,28,26,17,35,6/E:(12,13)(14,15)/rA:38cCCCCCOCCCCCCCCCCONCCCCCNCOCOCCCCCCOCCC/rB:s1;s2;s3;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;s36;s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H34N2O5 |
All Atoms: | 72 |
Heavy Atoms: | 38 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.6471 |
Area: | 817.288 |
Solvation: | -6.78509 |
Coulombic: | -64.0501 |
Bond Count [?]
All: | 41 |
Single: | 29 |
Double: | 12 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 514.612 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 6.19 |
LogP (Chemaxon): | 4.07 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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