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Chemical ID: 4390849
Chemical ID:
4390849
Name [?]:
5-(4-dimethylaminophenyl)-1-(3-dimethylaminopropyl)-3-hydroxy-4-(3-methyl-4-propoxy-benzoyl)-5H-pyrrol-2-one
SMILES [?]:
CCCOc1ccc(cc1C)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)N(C)C)CCCN(C)C)O
InChi [?]:
InChI=1/C28H37N3O4/c1-7-17-35-23-14-11-21(18-19(23)2)26(32)24-25(20-9-12-22(13-10-20)30(5)6)31(28(34)27(24)33)16-8-15-29(3)4/h9-14,18,25,33H,7-8,15-17H2,1-6H3
InChi Info:
AuxInfo=1/0/N:1,11,33,34,27,28,2,30,21,25,7,22,24,6,31,29,3,9,10,20,8,23,5,14,19,12,15,16,32,26,18,13,35,17,4/E:(3,4)(5,6)(9,10)(12,13)/rA:35cCCCOCCCCCCCCOCCCONCCCCCCCNCCCCCNCCO/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s10;s8;d12;s12;d14;s15;d16;s16;s14s18;s19;s20;d21;s22;d23;d20s24;s23;s26;s26;s18;s29;s30;s31;s32;s32;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H37N3O4 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.3886 |
Area: | 775.614 |
Solvation: | -6.00171 |
Coulombic: | -61.5104 |
Bond Count [?]
All: | 37 |
Single: | 28 |
Double: | 9 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 479.611 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 4.54 |
LogP (Chemaxon): | 0.73 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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