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Chemical ID: 7018818
Chemical ID:
7018818
Name [?]:
4-(2,5-dimethylbenzoyl)-5-(4-ethylphenyl)-3-hydroxy-1-(3-methoxypropyl)-5H-pyrrol-2-one
SMILES [?]:
CCc1ccc(cc1)C2C(=C(C(=O)N2CCCOC)O)C(=O)c3cc(ccc3C)C
InChi [?]:
InChI=1/C25H29NO4/c1-5-18-9-11-19(12-10-18)22-21(23(27)20-15-16(2)7-8-17(20)3)24(28)25(29)26(22)13-6-14-30-4/h7-12,15,22,28H,5-6,13-14H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,30,29,19,2,16,26,27,4,8,5,7,15,17,24,25,28,3,6,23,10,9,21,11,12,14,22,20,13,18/E:(9,10)(11,12)/rA:30cCCCCCCCCCCCCONCCCOCOCOCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;d12;s9s12;s14;s15;s16;s17;s18;s11;s10;d21;s21;s23;d24;s25;d26;d23s27;s28;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H29NO4 |
All Atoms: | 59 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.4643 |
Area: | 630.353 |
Solvation: | -5.29449 |
Coulombic: | -52.0356 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 407.502 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 5.14 |
LogP (Chemaxon): | 3.91 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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