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Chemical ID: 6612700
Chemical ID:
6612700
Name [?]:
5-(4-allyloxy-3-methoxy-phenyl)-4-(4-chlorobenzoyl)-3-hydroxy-1-(4-pyridylmethyl)-5H-pyrrol-2-one
SMILES [?]:
COc1cc(ccc1OCC=C)C2C(=C(C(=O)N2Cc3ccncc3)O)C(=O)c4ccc(cc4)Cl
InChi [?]:
InChI=1/C27H23ClN2O5/c1-3-14-35-21-9-6-19(15-22(21)34-2)24-23(25(31)18-4-7-20(28)8-5-18)26(32)27(33)30(24)16-17-10-12-29-13-11-17/h3-13,15,24,32H,1,14,16H2,2H3
InChi Info:
AuxInfo=1/0/N:12,1,11,30,34,6,31,33,7,21,25,22,24,10,4,19,20,29,5,32,8,3,14,13,27,15,16,35,23,18,28,26,17,2,9/E:(4,5)(7,8)(10,11)(12,13)/rA:35cCOCCCCCCOCCCCCCCONCCCCNCCOCOCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;d11;s5;s13;d14;s15;d16;s13s16;s18;s19;s20;d21;s22;d23;d20s24;s15;s14;d27;s27;s29;d30;s31;d32;d29s33;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H23ClN2O5 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.99662 |
Area: | 731.131 |
Solvation: | -8.28165 |
Coulombic: | -63.2714 |
Bond Count [?]
All: | 38 |
Single: | 25 |
Double: | 13 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 490.935 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.46 |
LogP (Chemaxon): | 2.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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