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Chemical ID: 7015863
Chemical ID:
7015863
Name [?]:
1-(2-diethylaminoethyl)-3-hydroxy-5-(4-isopropylphenyl)-4-(3-methoxybenzoyl)-5H-pyrrol-2-one
SMILES [?]:
CCN(CC)CCN1C(C(=C(C1=O)O)C(=O)c2cccc(c2)OC)c3ccc(cc3)C(C)C
InChi [?]:
InChI=1/C27H34N2O4/c1-6-28(7-2)15-16-29-24(20-13-11-19(12-14-20)18(3)4)23(26(31)27(29)32)25(30)21-9-8-10-22(17-21)33-5/h8-14,17-18,24,31H,6-7,15-16H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,5,32,33,24,2,4,19,18,20,27,29,26,30,6,7,22,31,28,25,17,21,10,9,15,11,12,3,8,16,14,13,23/E:(1,2)(3,4)(6,7)(11,12)(13,14)/rA:33cCCNCCCCNCCCCOOCOCCCCCCOCCCCCCCCCC/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;d10;s8s11;d12;s11;s10;d15;s15;s17;d18;s19;d20;d17s21;s21;s23;s9;s25;d26;s27;d28;d25s29;s28;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H34N2O4 |
All Atoms: | 67 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.5614 |
Area: | 723.714 |
Solvation: | -5.53142 |
Coulombic: | -56.5489 |
Bond Count [?]
All: | 35 |
Single: | 26 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 450.57 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 5.22 |
LogP (Chemaxon): | 1.28 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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