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Chemical ID: 7035976
Chemical ID:
7035976
Name [?]:
1-(2-dimethylaminoethyl)-3-hydroxy-5-(3-isopentyloxyphenyl)-4-(4-methoxybenzoyl)-5H-pyrrol-2-one
SMILES [?]:
CC(C)CCOc1cccc(c1)C2C(=C(C(=O)N2CCN(C)C)O)C(=O)c3ccc(cc3)OC
InChi [?]:
InChI=1/C27H34N2O5/c1-18(2)13-16-34-22-8-6-7-20(17-22)24-23(25(30)19-9-11-21(33-5)12-10-19)26(31)27(32)29(24)15-14-28(3)4/h6-12,17-18,24,31H,13-16H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,3,22,23,34,9,10,8,28,32,29,31,4,20,19,5,12,2,27,11,30,7,14,13,25,15,16,21,18,26,24,17,33,6/E:(1,2)(3,4)(9,10)(11,12)/rA:34cCCCCCOCCCCCCCCCCONCCNCCOCOCCCCCCOC/rB:s1;s2;s2;s4;s5;s6;s7;d8;s9;d10;d7s11;s11;s13;d14;s15;d16;s13s16;s18;s19;s20;s21;s21;s15;s14;d25;s25;s27;d28;s29;d30;d27s31;s30;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H34N2O5 |
All Atoms: | 68 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.1382 |
Area: | 747.063 |
Solvation: | -6.53842 |
Coulombic: | -63.544 |
Bond Count [?]
All: | 36 |
Single: | 27 |
Double: | 9 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 466.569 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 4.74 |
LogP (Chemaxon): | 0.75 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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