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Chemical ID: 4854573
Chemical ID:
4854573
Name [?]:
1-(2-dimethylaminoethyl)-3-hydroxy-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)CCN(C)C)O
InChi [?]:
InChI=1/C30H32N2O5/c1-20-7-5-8-21(17-20)19-37-24-13-11-22(12-14-24)28(33)26-27(23-9-6-10-25(18-23)36-4)32(16-15-31(2)3)30(35)29(26)34/h5-14,17-18,27,34H,15-16,19H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,35,36,31,4,26,3,5,25,27,12,14,11,15,33,32,7,29,8,2,6,13,24,10,28,18,23,16,19,20,34,22,17,37,21,30,9/E:(2,3)(11,12)(13,14)/rA:37cCCCCCCCCOCCCCCCCOCCCONCCCCCCCOCCCNCCO/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;s34;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H32N2O5 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.5475 |
Area: | 783.561 |
Solvation: | -7.04154 |
Coulombic: | -64.0207 |
Bond Count [?]
All: | 40 |
Single: | 28 |
Double: | 12 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 500.586 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 5.03 |
LogP (Chemaxon): | 1.45 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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