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Chemical ID: 4473313
Chemical ID:
4473313
Name [?]:
4-benzoyl-3-hydroxy-5-(3-methoxy-4-propoxy-phenyl)-1-(3-pyridylmethyl)-5H-pyrrol-2-one
SMILES [?]:
CCCOc1ccc(cc1OC)C2C(=C(C(=O)N2Cc3cccnc3)O)C(=O)c4ccccc4
InChi [?]:
InChI=1/C27H26N2O5/c1-3-14-34-21-12-11-20(15-22(21)33-2)24-23(25(30)19-9-5-4-6-10-19)26(31)27(32)29(24)17-18-8-7-13-28-16-18/h4-13,15-16,24,31H,3,14,17H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,12,2,32,31,33,22,21,30,34,7,6,23,3,9,25,19,20,29,8,5,10,14,13,27,15,16,24,18,28,26,17,11,4/E:(5,6)(9,10)/rA:34cCCCOCCCCCCOCCCCCONCCCCCNCOCOCCCCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s10;s11;s8;s13;d14;s15;d16;s13s16;s18;s19;s20;d21;s22;d23;d20s24;s15;s14;d27;s27;s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H26N2O5 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.6609 |
Area: | 702.296 |
Solvation: | -7.89649 |
Coulombic: | -62.501 |
Bond Count [?]
All: | 37 |
Single: | 25 |
Double: | 12 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 458.506 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.0 |
LogP (Chemaxon): | 2.47 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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