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Chemical ID: 7034555
Chemical ID:
7034555
Name [?]:
4-benzoyl-5-(3-ethoxyphenyl)-3-hydroxy-1-(3-pyridylmethyl)-5H-pyrrol-2-one
SMILES [?]:
CCOc1cccc(c1)C2C(=C(C(=O)N2Cc3cccnc3)O)C(=O)c4ccccc4
InChi [?]:
InChI=1/C25H22N2O4/c1-2-31-20-12-6-11-19(14-20)22-21(23(28)18-9-4-3-5-10-18)24(29)25(30)27(22)16-17-8-7-13-26-15-17/h3-15,22,29H,2,16H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,29,28,30,6,19,18,27,31,7,5,20,9,22,16,17,26,8,4,11,10,24,12,13,21,15,25,23,14,3/E:(4,5)(9,10)/rA:31cCCOCCCCCCCCCCONCCCCCNCOCOCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s8;s10;d11;s12;d13;s10s13;s15;s16;s17;d18;s19;d20;d17s21;s12;s11;d24;s24;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H22N2O4 |
All Atoms: | 53 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.4664 |
Area: | 640.782 |
Solvation: | -5.55311 |
Coulombic: | -56.2232 |
Bond Count [?]
All: | 34 |
Single: | 22 |
Double: | 12 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 414.453 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.99 |
LogP (Chemaxon): | 2.32 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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