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Chemical ID: 4127402
Chemical ID:
4127402
Name [?]:
4-(4-allyloxybenzoyl)-3-hydroxy-5-(4-hydroxy-3-methoxy-phenyl)-1-(3-pyridylmethyl)-5H-pyrrol-2-one
SMILES [?]:
COc1cc(ccc1O)C2C(=C(C(=O)N2Cc3cccnc3)O)C(=O)c4ccc(cc4)OCC=C
InChi [?]:
InChI=1/C27H24N2O6/c1-3-13-35-20-9-6-18(7-10-20)25(31)23-24(19-8-11-21(30)22(14-19)34-2)29(27(33)26(23)32)16-17-5-4-12-28-15-17/h3-12,14-15,24,30,32H,1,13,16H2,2H3
InChi Info:
AuxInfo=1/0/N:35,1,34,19,18,27,31,6,28,30,7,20,33,4,22,16,17,26,5,29,8,3,11,10,24,12,13,21,15,9,25,23,14,2,32/E:(6,7)(9,10)/rA:35cCOCCCCCCOCCCCONCCCCCNCOCOCCCCCCOCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s5;s10;d11;s12;d13;s10s13;s15;s16;s17;d18;s19;d20;d17s21;s12;s11;d24;s24;s26;d27;s28;d29;d26s30;s29;s32;s33;d34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H24N2O6 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.26539 |
Area: | 712.391 |
Solvation: | -8.54438 |
Coulombic: | -78.825 |
Bond Count [?]
All: | 38 |
Single: | 25 |
Double: | 13 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 472.489 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 3.7 |
LogP (Chemaxon): | 2.07 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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