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Chemical ID: 7034988
Chemical ID:
7034988
Name [?]:
5-(3-butoxyphenyl)-4-(4-chlorobenzoyl)-1-(3-diethylaminopropyl)-3-hydroxy-5H-pyrrol-2-one
SMILES [?]:
CCCCOc1cccc(c1)C2C(=C(C(=O)N2CCCN(CC)CC)O)C(=O)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C28H35ClN2O4/c1-4-7-18-35-23-11-8-10-21(19-23)25-24(26(32)20-12-14-22(29)15-13-20)27(33)28(34)31(25)17-9-16-30(5-2)6-3/h8,10-15,19,25,33H,4-7,9,16-18H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,23,25,2,22,24,3,8,19,9,7,30,34,31,33,20,18,4,11,29,10,32,6,13,12,27,14,15,35,21,17,28,26,16,5/E:(2,3)(5,6)(12,13)(14,15)/rA:35cCCCCOCCCCCCCCCCONCCCNCCCCOCOCCCCCCCl/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s10;s12;d13;s14;d15;s12s15;s17;s18;s19;s20;s21;s22;s21;s24;s14;s13;d27;s27;s29;d30;s31;d32;d29s33;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H35ClN2O4 |
All Atoms: | 70 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 14.8755 |
Area: | 803.666 |
Solvation: | -5.21619 |
Coulombic: | -57.4735 |
Bond Count [?]
All: | 37 |
Single: | 28 |
Double: | 9 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 499.041 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 6.14 |
LogP (Chemaxon): | 1.47 |
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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