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Chemical ID: 7035106
Chemical ID:
7035106
Name [?]:
4-(4-chlorobenzoyl)-1-(2-furylmethyl)-3-hydroxy-5-(3-isopentyloxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
CC(C)CCOc1cccc(c1)C2C(=C(C(=O)N2Cc3ccco3)O)C(=O)c4ccc(cc4)Cl
InChi [?]:
InChI=1/C27H26ClNO5/c1-17(2)12-14-34-21-6-3-5-19(15-21)24-23(25(30)18-8-10-20(28)11-9-18)26(31)27(32)29(24)16-22-7-4-13-33-22/h3-11,13,15,17,24,31H,12,14,16H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,9,22,10,8,21,29,33,30,32,4,23,5,12,19,2,28,11,31,7,20,14,13,26,15,16,34,18,27,25,17,24,6/E:(1,2)(8,9)(10,11)/rA:34cCCCCCOCCCCCCCCCCONCCCCCOOCOCCCCCCCl/rB:s1;s2;s2;s4;s5;s6;s7;d8;s9;d10;d7s11;s11;s13;d14;s15;d16;s13s16;s18;s19;d20;s21;d22;s20s23;s15;s14;d26;s26;s28;d29;s30;d31;d28s32;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H26ClNO5 |
All Atoms: | 60 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.9791 |
Area: | 735.913 |
Solvation: | -6.4187 |
Coulombic: | -58.5848 |
Bond Count [?]
All: | 37 |
Single: | 26 |
Double: | 11 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 479.952 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 6.0 |
LogP (Chemaxon): | 4.75 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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