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Chemical ID: 7015016
Chemical ID:
7015016
Name [?]:
5-(4-allyloxyphenyl)-1-(3-dimethylaminopropyl)-3-hydroxy-4-(3-propoxybenzoyl)-5H-pyrrol-2-one
SMILES [?]:
CCCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)OCC=C)CCCN(C)C)O
InChi [?]:
InChI=1/C28H34N2O5/c1-5-17-34-22-13-11-20(12-14-22)25-24(27(32)28(33)30(25)16-8-15-29(3)4)26(31)21-9-7-10-23(19-21)35-18-6-2/h5,7,9-14,19,25,32H,1,6,8,15-18H2,2-4H3
InChi Info:
AuxInfo=1/0/N:28,1,33,34,27,2,7,30,8,6,20,24,21,23,31,29,26,3,10,19,9,22,5,13,18,11,14,15,32,17,12,35,16,25,4/E:(3,4)(11,12)(13,14)/rA:35cCCCOCCCCCCCOCCCONCCCCCCCOCCCCCCNCCO/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s9;d11;s11;d13;s14;d15;s15;s13s17;s18;s19;d20;s21;d22;d19s23;s22;s25;s26;d27;s17;s29;s30;s31;s32;s32;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H34N2O5 |
All Atoms: | 69 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.5536 |
Area: | 782.219 |
Solvation: | -7.00186 |
Coulombic: | -64.3817 |
Bond Count [?]
All: | 37 |
Single: | 27 |
Double: | 10 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 478.58 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 4.64 |
LogP (Chemaxon): | 0.43 |
Name Annotations
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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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