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Chemical ID: 4856217
Chemical ID:
4856217
Name [?]:
5-(4-ethoxyphenyl)-3-hydroxy-1-(3-methoxypropyl)-4-[4-(m-tolylmethoxy)benzoyl]-5H-pyrrol-2-one
SMILES [?]:
CCOc1ccc(cc1)C2C(=C(C(=O)N2CCCOC)O)C(=O)c3ccc(cc3)OCc4cccc(c4)C
InChi [?]:
InChI=1/C31H33NO6/c1-4-37-25-13-9-23(10-14-25)28-27(30(34)31(35)32(28)17-6-18-36-3)29(33)24-11-15-26(16-12-24)38-20-22-8-5-7-21(2)19-22/h5,7-16,19,28,34H,4,6,17-18,20H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,38,20,2,34,17,35,33,6,8,25,29,5,9,26,28,16,18,37,31,36,32,7,24,4,27,11,10,22,12,13,15,23,21,14,19,3,30/E:(9,10)(11,12)(13,14)(15,16)/rA:38cCCOCCCCCCCCCCONCCCOCOCOCCCCCCOCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;d11;s12;d13;s10s13;s15;s16;s17;s18;s19;s12;s11;d22;s22;s24;d25;s26;d27;d24s28;s27;s30;s31;s32;d33;s34;d35;d32s36;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H33NO6 |
All Atoms: | 38 |
Heavy Atoms: | 38 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.2863 |
Area: | 822.35 |
Solvation: | -8.2725 |
Coulombic: | -66.6935 |
Bond Count [?]
All: | 41 |
Single: | 29 |
Double: | 12 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 515.597 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 5.77 |
LogP (Chemaxon): | 4.19 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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