Chemical ID: 7019111

CCOc1ccc(cc1)C2C(=C(C(=O)N2Cc3cccnc3)O)C(=O)c4cc(ccc4C)C
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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