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Chemical ID: 7014999
Chemical ID:
7014999
Name [?]:
1-(3-dimethylaminopropyl)-3-hydroxy-5-(4-hydroxyphenyl)-4-(3-propoxybenzoyl)-5H-pyrrol-2-one
SMILES [?]:
CCCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)O)CCCN(C)C)O
InChi [?]:
InChI=1/C25H30N2O5/c1-4-15-32-20-8-5-7-18(16-20)23(29)21-22(17-9-11-19(28)12-10-17)27(25(31)24(21)30)14-6-13-26(2)3/h5,7-12,16,22,28,30H,4,6,13-15H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,30,31,2,7,27,8,6,20,24,21,23,28,26,3,10,19,9,22,5,13,18,11,14,15,29,17,25,12,32,16,4/E:(2,3)(9,10)(11,12)/rA:32cCCCOCCCCCCCOCCCONCCCCCCCOCCCNCCO/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;s17;s26;s27;s28;s29;s29;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H30N2O5 |
All Atoms: | 62 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.164 |
Area: | 711.114 |
Solvation: | -6.61389 |
Coulombic: | -71.1506 |
Bond Count [?]
All: | 34 |
Single: | 25 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 438.516 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 3.7 |
LogP (Chemaxon): | -0.34 |
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
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