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Chemical ID: 6613721
Chemical ID:
6613721
Name [?]:
4-(4-ethoxybenzoyl)-3-hydroxy-1-(3-methoxypropyl)-5-(p-tolyl)-5H-pyrrol-2-one
SMILES [?]:
CCOc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)C)CCCOC)O
InChi [?]:
InChI=1/C24H27NO5/c1-4-30-19-12-10-18(11-13-19)22(26)20-21(17-8-6-16(2)7-9-17)25(14-5-15-29-3)24(28)23(20)27/h6-13,21,27H,4-5,14-15H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,24,29,2,26,20,22,19,23,6,8,5,9,25,27,21,18,7,4,12,17,10,13,14,16,11,30,15,28,3/E:(6,7)(8,9)(10,11)(12,13)/rA:30cCCOCCCCCCCOCCCONCCCCCCCCCCCOCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s10;d12;s13;d14;s14;s12s16;s17;s18;d19;s20;d21;d18s22;s21;s16;s25;s26;s27;s28;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H27NO5 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.2625 |
Area: | 667.927 |
Solvation: | -6.43569 |
Coulombic: | -58.5812 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 409.475 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.14 |
LogP (Chemaxon): | 2.67 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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