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Chemical ID: 4859843
Chemical ID:
4859843
Name [?]:
5-(3-chlorophenyl)-3-hydroxy-1-(2-methoxyethyl)-4-[4-(m-tolylmethoxy)benzoyl]-5H-pyrrol-2-one
SMILES [?]:
Cc1cccc(c1)COc2ccc(cc2)C(=O)C3=C(C(=O)N(C3c4cccc(c4)Cl)CCOC)O
InChi [?]:
InChI=1/C28H26ClNO5/c1-18-5-3-6-19(15-18)17-35-23-11-9-20(10-12-23)26(31)24-25(21-7-4-8-22(29)16-21)30(13-14-34-2)28(33)27(24)32/h3-12,15-16,25,32H,13-14,17H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,34,4,26,3,5,25,27,12,14,11,15,31,32,7,29,8,2,6,13,24,28,10,18,23,16,19,20,30,22,17,35,21,33,9/E:(9,10)(11,12)/rA:35cCCCCCCCCOCCCCCCCOCCCONCCCCCCCClCCOCO/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;s10;d11;s12;d13;d10s14;s13;d16;s16;d18;s19;d20;s20;s18s22;s23;s24;d25;s26;d27;d24s28;s28;s22;s31;s32;s33;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H26ClNO5 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.4831 |
Area: | 746.094 |
Solvation: | -6.16922 |
Coulombic: | -61.0161 |
Bond Count [?]
All: | 38 |
Single: | 26 |
Double: | 12 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 491.962 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 5.69 |
LogP (Chemaxon): | 4.57 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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