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Chemical ID: 7023121
Chemical ID:
7023121
Name [?]:
3-hydroxy-4-(4-methylbenzoyl)-1-(3-morpholinopropyl)-5-(4-pentoxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCCOc1ccc(cc1)C2C(=C(C(=O)N2CCCN3CCOCC3)O)C(=O)c4ccc(cc4)C
InChi [?]:
InChI=1/C30H38N2O5/c1-3-4-5-19-37-25-13-11-23(12-14-25)27-26(28(33)24-9-7-22(2)8-10-24)29(34)30(35)32(27)16-6-15-31-17-20-36-21-18-31/h7-14,27,34H,3-6,15-21H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,37,2,3,4,20,33,35,32,36,9,11,8,12,21,19,23,27,5,24,26,34,10,31,7,14,13,29,15,16,22,18,30,28,17,25,6/E:(7,8)(9,10)(11,12)(13,14)(17,18)(20,21)/rA:37cCCCCCOCCCCCCCCCCONCCCNCCOCCOCOCCCCCCC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s10;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: | C30H38N2O5 |
All Atoms: | 75 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.4631 |
Area: | 814.471 |
Solvation: | -6.8987 |
Coulombic: | -64.8087 |
Bond Count [?]
All: | 40 |
Single: | 31 |
Double: | 9 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 506.633 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 5.28 |
LogP (Chemaxon): | 1.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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