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Chemical ID: 7023682
Chemical ID:
7023682
Name [?]:
4-(4-chlorobenzoyl)-1-(2-diethylaminoethyl)-3-hydroxy-5-(4-pentoxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCCOc1ccc(cc1)C2C(=C(C(=O)N2CCN(CC)CC)O)C(=O)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C28H35ClN2O4/c1-4-7-8-19-35-23-15-11-20(12-16-23)25-24(26(32)21-9-13-22(29)14-10-21)27(33)28(34)31(25)18-17-30(5-2)6-3/h9-16,25,33H,4-8,17-19H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,23,25,2,22,24,3,4,30,34,9,11,31,33,8,12,20,19,5,10,29,32,7,14,13,27,15,16,35,21,18,28,26,17,6/E:(2,3)(5,6)(9,10)(11,12)(13,14)(15,16)/rA:35cCCCCCOCCCCCCCCCCONCCNCCCCOCOCCCCCCCl/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s10;s13;d14;s15;d16;s13s16;s18;s19;s20;s21;s22;s21;s24;s15;s14;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: | 14.521 |
Area: | 800.744 |
Solvation: | -5.49764 |
Coulombic: | -57.5154 |
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: | 6.35 |
LogP (Chemaxon): | 2.15 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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