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Chemical ID: 7019111
Chemical ID:
7019111
Name [?]:
4-(2,5-dimethylbenzoyl)-5-(4-ethoxyphenyl)-3-hydroxy-1-(3-pyridylmethyl)-5H-pyrrol-2-one
SMILES [?]:
CCOc1ccc(cc1)C2C(=C(C(=O)N2Cc3cccnc3)O)C(=O)c4cc(ccc4C)C
InChi [?]:
InChI=1/C27H26N2O4/c1-4-33-21-11-9-20(10-12-21)24-23(25(30)22-14-17(2)7-8-18(22)3)26(31)27(32)29(24)16-19-6-5-13-28-15-19/h5-15,24,31H,4,16H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,33,32,2,19,18,29,30,6,8,5,9,20,27,22,16,28,31,17,7,4,26,11,10,24,12,13,21,15,25,23,14,3/E:(9,10)(11,12)/rA:33cCCOCCCCCCCCCCONCCCCCNCOCOCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;d11;s12;d13;s10s13;s15;s16;s17;d18;s19;d20;d17s21;s12;s11;d24;s24;s26;d27;s28;d29;d26s30;s31;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H26N2O4 |
All Atoms: | 59 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.0962 |
Area: | 639.347 |
Solvation: | -5.88743 |
Coulombic: | -55.4313 |
Bond Count [?]
All: | 36 |
Single: | 24 |
Double: | 12 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 442.506 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.87 |
LogP (Chemaxon): | 3.27 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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