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Chemical ID: 7035074
Chemical ID:
7035074
Name [?]:
4-(4-chlorobenzoyl)-3-hydroxy-5-(3-pentoxyphenyl)-1-(4-pyridylmethyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCCOc1cccc(c1)C2C(=C(C(=O)N2Cc3ccncc3)O)C(=O)c4ccc(cc4)Cl
InChi [?]:
InChI=1/C28H27ClN2O4/c1-2-3-4-16-35-23-7-5-6-21(17-23)25-24(26(32)20-8-10-22(29)11-9-20)27(33)28(34)31(25)18-19-12-14-30-15-13-19/h5-15,17,25,33H,2-4,16,18H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,3,4,9,10,8,30,34,31,33,21,25,22,24,5,12,19,20,29,11,32,7,14,13,27,15,16,35,23,18,28,26,17,6/E:(8,9)(10,11)(12,13)(14,15)/rA:35cCCCCCOCCCCCCCCCCONCCCCNCCOCOCCCCCCCl/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s11;s13;d14;s15;d16;s13s16;s18;s19;s20;d21;s22;d23;d20s24;s15;s14;d27;s27;s29;d30;s31;d32;d29s33;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H27ClN2O4 |
All Atoms: | 62 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.3186 |
Area: | 760.358 |
Solvation: | -5.69033 |
Coulombic: | -56.9953 |
Bond Count [?]
All: | 38 |
Single: | 26 |
Double: | 12 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 490.978 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 6.11 |
LogP (Chemaxon): | 3.9 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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