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Chemical ID: 7017697
Chemical ID:
7017697
Name [?]:
1-(3-diethylaminopropyl)-3-hydroxy-5-(4-isopropylphenyl)-4-(3-propoxybenzoyl)-5H-pyrrol-2-one
SMILES [?]:
CCCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)C(C)C)CCCN(CC)CC)O
InChi [?]:
InChI=1/C30H40N2O4/c1-6-19-36-25-12-9-11-24(20-25)28(33)26-27(23-15-13-22(14-16-23)21(4)5)32(30(35)29(26)34)18-10-17-31(7-2)8-3/h9,11-16,20-21,27,34H,6-8,10,17-19H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,33,35,26,27,2,32,34,7,29,8,6,21,23,20,24,30,28,3,10,25,22,19,9,5,13,18,11,14,15,31,17,12,36,16,4/E:(2,3)(4,5)(7,8)(13,14)(15,16)/rA:36cCCCOCCCCCCCOCCCONCCCCCCCCCCCCCNCCCCO/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;s17;s28;s29;s30;s31;s32;s31;s34;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H40N2O4 |
All Atoms: | 76 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 14.7816 |
Area: | 810.201 |
Solvation: | -5.47347 |
Coulombic: | -57.1505 |
Bond Count [?]
All: | 38 |
Single: | 29 |
Double: | 9 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 11 |
Chemical Properties
Molecular Weight: | 492.65 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 6.36 |
LogP (Chemaxon): | 1.78 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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