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Chemical ID: 7033704
Chemical ID:
7033704
Name [?]:
4-(4-ethoxybenzoyl)-3-hydroxy-5-(3-pentoxyphenyl)-1-(4-pyridylmethyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCCOc1cccc(c1)C2C(=C(C(=O)N2Cc3ccncc3)O)C(=O)c4ccc(cc4)OCC
InChi [?]:
InChI=1/C30H32N2O5/c1-3-5-6-18-37-25-9-7-8-23(19-25)27-26(28(33)22-10-12-24(13-11-22)36-4-2)29(34)30(35)32(27)20-21-14-16-31-17-15-21/h7-17,19,27,34H,3-6,18,20H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,37,2,36,3,4,9,10,8,30,34,31,33,21,25,22,24,5,12,19,20,29,11,32,7,14,13,27,15,16,23,18,28,26,17,35,6/E:(10,11)(12,13)(14,15)(16,17)/rA:37cCCCCCOCCCCCCCCCCONCCCCNCCOCOCCCCCCOCC/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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H32N2O5 |
All Atoms: | 69 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.8194 |
Area: | 787.671 |
Solvation: | -6.87241 |
Coulombic: | -63.4037 |
Bond Count [?]
All: | 40 |
Single: | 28 |
Double: | 12 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 500.586 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 5.83 |
LogP (Chemaxon): | 3.56 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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