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Chemical ID: 7034064
Chemical ID:
7034064
Name [?]:
5-(3-butoxyphenyl)-3-hydroxy-4-(4-propoxybenzoyl)-1-(3-pyridylmethyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCOc1cccc(c1)C2C(=C(C(=O)N2Cc3cccnc3)O)C(=O)c4ccc(cc4)OCCC
InChi [?]:
InChI=1/C30H32N2O5/c1-3-5-17-37-25-10-6-9-23(18-25)27-26(28(33)22-11-13-24(14-12-22)36-16-4-2)29(34)30(35)32(27)20-21-8-7-15-31-19-21/h6-15,18-19,27,34H,3-5,16-17,20H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,37,2,36,3,8,21,20,9,7,29,33,30,32,22,35,4,11,24,18,19,28,10,31,6,13,12,26,14,15,23,17,27,25,16,34,5/E:(11,12)(13,14)/rA:37cCCCCOCCCCCCCCCCONCCCCCNCOCOCCCCCCOCCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s10;s12;d13;s14;d15;s12s15;s17;s18;s19;d20;s21;d22;d19s23;s14;s13;d26;s26;s28;d29;s30;d31;d28s32;s31;s34;s35;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H32N2O5 |
All Atoms: | 69 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.9255 |
Area: | 788.275 |
Solvation: | -6.78137 |
Coulombic: | -63.7449 |
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: | 5.62 |
LogP (Chemaxon): | 3.68 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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