Chemical ID: 7034158

CCCCCOc1cccc(c1)C2C(=C(C(=O)N2CCCOC)O)C(=O)c3ccc(cc3)OCCC
Chemical ID:
7034158
Name [?]:
3-hydroxy-1-(3-methoxypropyl)-5-(3-pentoxyphenyl)-4-(4-propoxybenzoyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCCOc1cccc(c1)C2C(=C(C(=O)N2CCCOC)O)C(=O)c3ccc(cc3)OCCC
InChi [?]:
InChI=1/C29H37NO6/c1-4-6-7-19-36-24-11-8-10-22(20-24)26-25(28(32)29(33)30(26)16-9-18-34-3)27(31)21-12-14-23(15-13-21)35-17-5-2/h8,10-15,20,26,32H,4-7,9,16-19H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,36,23,2,35,3,4,9,20,10,8,28,32,29,31,19,34,21,5,12,27,11,30,7,14,13,25,15,16,18,26,24,17,22,33,6/E:(12,13)(14,15)/rA:36cCCCCCOCCCCCCCCCCONCCCOCOCOCCCCCCOCCC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s11;s13;d14;s15;d16;s13s16;s18;s19;s20;s21;s22;s15;s14;d25;s25;s27;d28;s29;d30;d27s31;s30;s33;s34;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C29H37NO6
All Atoms:73
Heavy Atoms:36
Chiral Atoms:1
ZAP Information [?]
Total:12.9297
Area:821.016
Solvation:-7.59567
Coulombic:-66.8362
Bond Count [?]
All:38
Single:29
Double:9
Rotors:15
Chiral:0
Rigid Segments:11
Chemical Properties
Molecular Weight:495.607
H-Bond Donors:1
H-Bond Acceptors:7
XLogP:5.9
LogP (Chemaxon):4.02

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue