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Chemical ID: 4421788
Chemical ID:
4421788
Name [?]:
3-hydroxy-5-(4-isopropylphenyl)-4-(4-methoxybenzoyl)-1-(4-pyridylmethyl)-5H-pyrrol-2-one
SMILES [?]:
CC(C)c1ccc(cc1)C2C(=C(C(=O)N2Cc3ccncc3)O)C(=O)c4ccc(cc4)OC
InChi [?]:
InChI=1/C27H26N2O4/c1-17(2)19-4-6-20(7-5-19)24-23(25(30)21-8-10-22(33-3)11-9-21)26(31)27(32)29(24)16-18-12-14-28-15-13-18/h4-15,17,24,31H,16H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,33,5,9,6,8,27,31,28,30,18,22,19,21,16,2,17,4,7,26,29,11,10,24,12,13,20,15,25,23,14,32/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:33cCCCCCCCCCCCCCONCCCCNCCOCOCCCCCCOC/rB:s1;s2;s2;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;s29;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H26N2O4 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.351 |
Area: | 683.976 |
Solvation: | -5.74835 |
Coulombic: | -55.994 |
Bond Count [?]
All: | 36 |
Single: | 24 |
Double: | 12 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 442.506 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.98 |
LogP (Chemaxon): | 3.12 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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