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Chemical ID: 4856757
Chemical ID:
4856757
Name [?]:
5-(3-allyloxyphenyl)-3-hydroxy-4-(4-methoxybenzoyl)-1-(3-pyridylmethyl)-5H-pyrrol-2-one
SMILES [?]:
COc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3cccc(c3)OCC=C)Cc4cccnc4)O
InChi [?]:
InChI=1/C27H24N2O5/c1-3-14-34-22-8-4-7-20(15-22)24-23(25(30)19-9-11-21(33-2)12-10-19)26(31)27(32)29(24)17-18-6-5-13-28-16-18/h3-13,15-16,24,31H,1,14,17H2,2H3
InChi Info:
AuxInfo=1/0/N:26,1,25,19,30,29,18,20,5,7,4,8,31,24,22,33,27,28,6,17,3,21,11,16,9,12,13,32,15,10,34,14,2,23/E:(9,10)(11,12)/rA:34cCOCCCCCCCOCCCONCCCCCCCOCCCCCCCCNCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;d11;s12;d13;s13;s11s15;s16;s17;d18;s19;d20;d17s21;s21;s23;s24;d25;s15;s27;s28;d29;s30;d31;d28s32;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H24N2O5 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.5203 |
Area: | 702.398 |
Solvation: | -7.03969 |
Coulombic: | -63.8785 |
Bond Count [?]
All: | 37 |
Single: | 24 |
Double: | 13 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 456.49 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.1 |
LogP (Chemaxon): | 2.42 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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