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Chemical ID: 7022793
Chemical ID:
7022793
Name [?]:
5-(4-benzyloxy-3-methoxy-phenyl)-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)c3ccc(c(c3)OC)OCc4ccccc4
InChi [?]:
InChI=1/C30H32N2O6/c1-31(2)16-17-32-27(26(29(34)30(32)35)28(33)21-10-13-23(36-3)14-11-21)22-12-15-24(25(18-22)37-4)38-19-20-8-6-5-7-9-20/h5-15,18,27,34H,16-17,19H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,3,22,30,36,35,37,34,38,16,20,24,17,19,25,4,5,28,32,33,15,23,18,26,27,8,7,13,9,10,2,6,14,12,11,21,29,31/E:(1,2)(6,7)(8,9)(10,11)(13,14)/rA:38cCNCCCNCCCCOOCOCCCCCCOCCCCCCCOCOCCCCCCC/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;s26;s31;s32;s33;d34;s35;d36;d33s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H32N2O6 |
All Atoms: | 70 |
Heavy Atoms: | 38 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.3583 |
Area: | 793.133 |
Solvation: | -9.47005 |
Coulombic: | -70.0089 |
Bond Count [?]
All: | 41 |
Single: | 29 |
Double: | 12 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 516.585 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 4.24 |
LogP (Chemaxon): | 0.7 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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