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Chemical ID: 4855236
Chemical ID:
4855236
Name [?]:
3-hydroxy-1-(2-methoxyethyl)-5-(3-methoxyphenyl)-4-[4-(m-tolylmethoxy)benzoyl]-5H-pyrrol-2-one
SMILES [?]:
Cc1cccc(c1)COc2ccc(cc2)C(=O)C3=C(C(=O)N(C3c4cccc(c4)OC)CCOC)O
InChi [?]:
InChI=1/C29H29NO6/c1-19-6-4-7-20(16-19)18-36-23-12-10-21(11-13-23)27(31)25-26(22-8-5-9-24(17-22)35-3)30(14-15-34-2)29(33)28(25)32/h4-13,16-17,26,32H,14-15,18H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,35,31,4,26,3,5,25,27,12,14,11,15,32,33,7,29,8,2,6,13,24,10,28,18,23,16,19,20,22,17,36,21,34,30,9/E:(10,11)(12,13)/rA:36cCCCCCCCCOCCCCCCCOCCCONCCCCCCCOCCCOCO/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;s30;s22;s32;s33;s34;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H29NO6 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.2044 |
Area: | 748.812 |
Solvation: | -7.51593 |
Coulombic: | -67.1268 |
Bond Count [?]
All: | 39 |
Single: | 27 |
Double: | 12 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 487.544 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 4.99 |
LogP (Chemaxon): | 3.8 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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