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Chemical ID: 7035066
Chemical ID:
7035066
Name [?]:
4-(4-chlorobenzoyl)-3-hydroxy-1-(3-morpholinopropyl)-5-(3-pentoxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCCOc1cccc(c1)C2C(=C(C(=O)N2CCCN3CCOCC3)O)C(=O)c4ccc(cc4)Cl
InChi [?]:
InChI=1/C29H35ClN2O5/c1-2-3-4-17-37-24-8-5-7-22(20-24)26-25(27(33)21-9-11-23(30)12-10-21)28(34)29(35)32(26)14-6-13-31-15-18-36-19-16-31/h5,7-12,20,26,34H,2-4,6,13-19H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,3,4,9,20,10,8,32,36,33,35,21,19,23,27,5,24,26,12,31,11,34,7,14,13,29,15,16,37,22,18,30,28,17,25,6/E:(9,10)(11,12)(15,16)(18,19)/rA:37cCCCCCOCCCCCCCCCCONCCCNCCOCCOCOCCCCCCCl/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s11;s13;d14;s15;d16;s13s16;s18;s19;s20;s21;s22;s23;s24;s25;s22s26;s15;s14;d29;s29;s31;d32;s33;d34;d31s35;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H35ClN2O5 |
All Atoms: | 72 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.9008 |
Area: | 826.716 |
Solvation: | -6.76711 |
Coulombic: | -65.0977 |
Bond Count [?]
All: | 40 |
Single: | 31 |
Double: | 9 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 527.051 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 5.47 |
LogP (Chemaxon): | 1.8 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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