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Chemical ID: 7017689
Chemical ID:
7017689
Name [?]:
5-(4-butoxyphenyl)-1-(3-diethylaminopropyl)-3-hydroxy-4-(3-propoxybenzoyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCOc1ccc(cc1)C2C(=C(C(=O)N2CCCN(CC)CC)O)C(=O)c3cccc(c3)OCCC
InChi [?]:
InChI=1/C31H42N2O5/c1-5-9-21-38-25-16-14-23(15-17-25)28-27(29(34)24-12-10-13-26(22-24)37-20-6-2)30(35)31(36)33(28)19-11-18-32(7-3)8-4/h10,12-17,22,28,35H,5-9,11,18-21H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,38,23,25,2,37,22,24,3,31,19,30,32,8,10,7,11,20,18,36,4,34,9,29,6,33,13,12,27,14,15,21,17,28,26,16,35,5/E:(3,4)(7,8)(14,15)(16,17)/rA:38cCCCCOCCCCCCCCCCONCCCNCCCCOCOCCCCCCOCCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;s12;d13;s14;d15;s12s15;s17;s18;s19;s20;s21;s22;s21;s24;s14;s13;d27;s27;s29;d30;s31;d32;d29s33;s33;s35;s36;s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H42N2O5 |
All Atoms: | 80 |
Heavy Atoms: | 38 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 14.7811 |
Area: | 864.934 |
Solvation: | -6.84224 |
Coulombic: | -63.8487 |
Bond Count [?]
All: | 40 |
Single: | 31 |
Double: | 9 |
Rotors: | 16 |
Chiral: | 0 |
Rigid Segments: | 12 |
Chemical Properties
Molecular Weight: | 522.676 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 6.22 |
LogP (Chemaxon): | 1.52 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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