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Chemical ID: 7035909
Chemical ID:
7035909
Name [?]:
5-(3-benzyloxyphenyl)-1-(2-dimethylaminoethyl)-3-hydroxy-4-(4-methoxybenzoyl)-5H-pyrrol-2-one
SMILES [?]:
CN(C)CCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)OC)c3cccc(c3)OCc4ccccc4
InChi [?]:
InChI=1/C29H30N2O5/c1-30(2)16-17-31-26(22-10-7-11-24(18-22)36-19-20-8-5-4-6-9-20)25(28(33)29(31)34)27(32)21-12-14-23(35-3)15-13-21/h4-15,18,26,33H,16-17,19H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,22,34,33,35,25,32,36,24,26,16,20,17,19,4,5,28,30,31,15,23,18,27,8,7,13,9,10,2,6,14,12,11,21,29/E:(1,2)(5,6)(8,9)(12,13)(14,15)/rA:36cCNCCCNCCCCOOCOCCCCCCOCCCCCCCOCCCCCCC/rB:s1;s2;s2;s4;s5;s6;s7;d8;s6s9;d10;s9;s8;d13;s13;s15;d16;s17;d18;d15s19;s18;s21;s7;s23;d24;s25;d26;d23s27;s27;s29;s30;s31;d32;s33;d34;d31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H30N2O5 |
All Atoms: | 66 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.1067 |
Area: | 759.58 |
Solvation: | -6.88279 |
Coulombic: | -64.4287 |
Bond Count [?]
All: | 39 |
Single: | 27 |
Double: | 12 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 486.559 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 4.59 |
LogP (Chemaxon): | 0.97 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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