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Chemical ID: 7014972
Chemical ID:
7014972
Name [?]:
1-(3-dimethylaminopropyl)-4-(3-ethoxybenzoyl)-3-hydroxy-5-(4-propoxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
CCCOc1ccc(cc1)C2C(=C(C(=O)N2CCCN(C)C)O)C(=O)c3cccc(c3)OCC
InChi [?]:
InChI=1/C27H34N2O5/c1-5-17-34-21-13-11-19(12-14-21)24-23(25(30)20-9-7-10-22(18-20)33-6-2)26(31)27(32)29(24)16-8-15-28(3)4/h7,9-14,18,24,31H,5-6,8,15-17H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,34,21,22,2,33,28,18,27,29,7,9,6,10,19,17,3,31,8,26,5,30,12,11,24,13,14,20,16,25,23,15,32,4/E:(3,4)(11,12)(13,14)/rA:34cCCCOCCCCCCCCCCONCCCNCCOCOCCCCCCOCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;s11;d12;s13;d14;s11s14;s16;s17;s18;s19;s20;s20;s13;s12;d24;s24;s26;d27;s28;d29;d26s30;s30;s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H34N2O5 |
All Atoms: | 68 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.0584 |
Area: | 759.446 |
Solvation: | -6.92771 |
Coulombic: | -62.6863 |
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: | 4.44 |
LogP (Chemaxon): | 0.04 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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