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Chemical ID: 7015067
Chemical ID:
7015067
Name [?]:
4-(3-butoxybenzoyl)-1-(3-dimethylaminopropyl)-3-hydroxy-5-(4-methoxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)OC)CCCN(C)C)O
InChi [?]:
InChI=1/C27H34N2O5/c1-5-6-17-34-22-10-7-9-20(18-22)25(30)23-24(19-11-13-21(33-4)14-12-19)29(27(32)26(23)31)16-8-15-28(2)3/h7,9-14,18,24,31H,5-6,8,15-17H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,32,33,27,2,3,8,29,9,7,21,25,22,24,30,28,4,11,20,10,23,6,14,19,12,15,16,31,18,13,34,17,26,5/E:(2,3)(11,12)(13,14)/rA:34cCCCCOCCCCCCCOCCCONCCCCCCCOCCCCNCCO/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s10;d12;s12;d14;s15;d16;s16;s14s18;s19;s20;d21;s22;d23;d20s24;s23;s26;s18;s28;s29;s30;s31;s31;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H34N2O5 |
All Atoms: | 68 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.0641 |
Area: | 758.945 |
Solvation: | -6.90949 |
Coulombic: | -62.9031 |
Bond Count [?]
All: | 36 |
Single: | 27 |
Double: | 9 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 466.569 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 4.59 |
LogP (Chemaxon): | 0.09 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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