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Chemical ID: 7034031
Chemical ID:
7034031
Name [?]:
5-(3-allyloxyphenyl)-3-hydroxy-4-(4-propoxybenzoyl)-1-(3-pyridylmethyl)-5H-pyrrol-2-one
SMILES [?]:
CCCOc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3cccc(c3)OCC=C)Cc4cccnc4)O
InChi [?]:
InChI=1/C29H28N2O5/c1-3-15-35-23-12-10-21(11-13-23)27(32)25-26(22-8-5-9-24(17-22)36-16-4-2)31(29(34)28(25)33)19-20-7-6-14-30-18-20/h4-14,17-18,26,33H,2-3,15-16,19H2,1H3
InChi Info:
AuxInfo=1/0/N:1,28,2,27,21,32,31,20,22,7,9,6,10,33,3,26,24,35,29,30,8,19,5,23,13,18,11,14,15,34,17,12,36,16,4,25/E:(10,11)(12,13)/rA:36cCCCOCCCCCCCOCCCONCCCCCCCOCCCCCCCCNCO/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;d13;s14;d15;s15;s13s17;s18;s19;d20;s21;d22;d19s23;s23;s25;s26;d27;s17;s29;s30;d31;s32;d33;d30s34;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H28N2O5 |
All Atoms: | 64 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.0245 |
Area: | 757.618 |
Solvation: | -6.91594 |
Coulombic: | -64.6179 |
Bond Count [?]
All: | 39 |
Single: | 26 |
Double: | 13 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 484.543 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.88 |
LogP (Chemaxon): | 3.21 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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