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Chemical ID: 7017677
Chemical ID:
7017677
Name [?]:
1-(3-diethylaminopropyl)-3-hydroxy-4-(3-propoxybenzoyl)-5-(4-tert-butylphenyl)-5H-pyrrol-2-one
SMILES [?]:
CCCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)C(C)(C)C)CCCN(CC)CC)O
InChi [?]:
InChI=1/C31H42N2O4/c1-7-20-37-25-13-10-12-23(21-25)28(34)26-27(22-14-16-24(17-15-22)31(4,5)6)33(30(36)29(26)35)19-11-18-32(8-2)9-3/h10,12-17,21,27,35H,7-9,11,18-20H2,1-6H3
InChi Info:
AuxInfo=1/0/N:1,34,36,26,27,28,2,33,35,7,30,8,6,20,24,21,23,31,29,3,10,19,9,22,5,13,18,11,14,15,25,32,17,12,37,16,4/E:(2,3)(4,5,6)(8,9)(14,15)(16,17)/rA:37cCCCOCCCCCCCOCCCONCCCCCCCCCCCCCCNCCCCO/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s9;d11;s11;d13;s14;d15;s15;s13s17;s18;s19;d20;s21;d22;d19s23;s22;s25;s25;s25;s17;s29;s30;s31;s32;s33;s32;s35;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H42N2O4 |
All Atoms: | 79 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 15.1279 |
Area: | 824.213 |
Solvation: | -5.47741 |
Coulombic: | -57.3824 |
Bond Count [?]
All: | 39 |
Single: | 30 |
Double: | 9 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 11 |
Chemical Properties
Molecular Weight: | 506.676 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 6.77 |
LogP (Chemaxon): | 2.21 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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