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Chemical ID: 4863563
Chemical ID:
4863563
Name [?]:
3-hydroxy-5-(4-isopropylphenyl)-1-(3-methoxypropyl)-4-[4-(m-tolylmethoxy)benzoyl]-5H-pyrrol-2-one
SMILES [?]:
Cc1cccc(c1)COc2ccc(cc2)C(=O)C3=C(C(=O)N(C3c4ccc(cc4)C(C)C)CCCOC)O
InChi [?]:
InChI=1/C32H35NO5/c1-21(2)24-9-11-25(12-10-24)29-28(31(35)32(36)33(29)17-6-18-37-4)30(34)26-13-15-27(16-14-26)38-20-23-8-5-7-22(3)19-23/h5,7-16,19,21,29,35H,6,17-18,20H2,1-4H3
InChi Info:
AuxInfo=1/0/N:31,32,1,37,4,34,3,5,26,28,25,29,12,14,11,15,33,35,7,8,30,2,6,27,24,13,10,18,23,16,19,20,22,17,38,21,36,9/E:(1,2)(9,10)(11,12)(13,14)(15,16)/rA:38cCCCCCCCCOCCCCCCCOCCCONCCCCCCCCCCCCCOCO/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;s27;s30;s30;s22;s33;s34;s35;s36;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C32H35NO5 |
All Atoms: | 38 |
Heavy Atoms: | 38 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.6605 |
Area: | 820.782 |
Solvation: | -6.85906 |
Coulombic: | -60.8011 |
Bond Count [?]
All: | 41 |
Single: | 29 |
Double: | 12 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 513.624 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 6.83 |
LogP (Chemaxon): | 5.3 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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