Chemical ID: 7035909

CN(C)CCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)OC)c3cccc(c3)OCc4ccccc4
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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