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Chemical ID: 5290395
Chemical ID:
5290395
Name [?]:
1-(3-dimethylaminopropyl)-3-hydroxy-4-(4-isopropoxybenzoyl)-5-(4-propoxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
CCCOc1ccc(cc1)C2C(=C(C(=O)N2CCCN(C)C)O)C(=O)c3ccc(cc3)OC(C)C
InChi [?]:
InChI=1/C28H36N2O5/c1-6-18-34-22-12-8-20(9-13-22)25-24(27(32)28(33)30(25)17-7-16-29(4)5)26(31)21-10-14-23(15-11-21)35-19(2)3/h8-15,19,25,32H,6-7,16-18H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,34,35,21,22,2,18,7,9,27,31,6,10,28,30,19,17,3,33,8,26,5,29,12,11,24,13,14,20,16,25,23,15,4,32/E:(2,3)(4,5)(8,9)(10,11)(12,13)(14,15)/rA:35cCCCOCCCCCCCCCCONCCCNCCOCOCCCCCCOCCC/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;s29;s32;s33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H36N2O5 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.0482 |
Area: | 779.427 |
Solvation: | -6.43748 |
Coulombic: | -63.4702 |
Bond Count [?]
All: | 37 |
Single: | 28 |
Double: | 9 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 480.596 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 4.9 |
LogP (Chemaxon): | 0.43 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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