Chemical ID: 7014977

CCCCOc1ccc(cc1OC)C2C(=C(C(=O)N2CCCN(C)C)O)C(=O)c3cccc(c3)OCC
Chemical ID:
7014977
Name [?]:
5-(4-butoxy-3-methoxy-phenyl)-1-(3-dimethylaminopropyl)-4-(3-ethoxybenzoyl)-3-hydroxy-5H-pyrrol-2-one
SMILES [?]:
CCCCOc1ccc(cc1OC)C2C(=C(C(=O)N2CCCN(C)C)O)C(=O)c3cccc(c3)OCC
InChi [?]:
InChI=1/C29H38N2O6/c1-6-8-17-37-23-14-13-20(19-24(23)35-5)26-25(27(32)21-11-9-12-22(18-21)36-7-2)28(33)29(34)31(26)16-10-15-30(3)4/h9,11-14,18-19,26,33H,6-8,10,15-17H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,37,24,25,13,2,36,3,31,21,30,32,8,7,22,20,4,34,10,9,29,33,6,11,15,14,27,16,17,23,19,28,26,18,12,35,5/E:(3,4)/rA:37cCCCCOCCCCCCOCCCCCONCCCNCCOCOCCCCCCOCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s12;s9;s14;d15;s16;d17;s14s17;s19;s20;s21;s22;s23;s23;s16;s15;d27;s27;s29;d30;s31;d32;d29s33;s33;s35;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C29H38N2O6
All Atoms:75
Heavy Atoms:37
Chiral Atoms:1
ZAP Information [?]
Total:11.2341
Area:815.647
Solvation:-9.15706
Coulombic:-68.9633
Bond Count [?]
All:39
Single:30
Double:9
Rotors:14
Chiral:0
Rigid Segments:10
Chemical Properties
Molecular Weight:510.622
H-Bond Donors:1
H-Bond Acceptors:8
XLogP:4.66
LogP (Chemaxon):0.17

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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