Chemical ID: 6117393

CCCCN(CCCC)CCCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)F)c3ccccc3OC
Chemical ID:
6117393
Name [?]:
1-(3-dibutylaminopropyl)-4-(4-fluorobenzoyl)-3-hydroxy-5-(2-methoxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCN(CCCC)CCCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)F)c3ccccc3OC
InChi [?]:
InChI=1/C29H37FN2O4/c1-4-6-17-31(18-7-5-2)19-10-20-32-26(23-11-8-9-12-24(23)36-3)25(28(34)29(32)35)27(33)21-13-15-22(30)16-14-21/h8-9,11-16,26,34H,4-7,10,17-20H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,9,36,2,8,3,7,31,32,11,30,33,23,27,24,26,4,6,10,12,22,25,29,34,15,14,20,16,17,28,5,13,21,19,18,35/E:(1,2)(4,5)(6,7)(13,14)(15,16)(17,18)/rA:36cCCCCNCCCCCCCNCCCCOOCOCCCCCCFCCCCCCOC/rB:s1;s2;s3;s4;s5;s6;s7;s8;s5;s10;s11;s12;s13;s14;d15;s13s16;d17;s16;s15;d20;s20;s22;d23;s24;d25;d22s26;s25;s14;s29;d30;s31;d32;d29s33;s34;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C29H37FN2O4
All Atoms:36
Heavy Atoms:36
Chiral Atoms:1
ZAP Information [?]
Total:12.8523
Area:754.743
Solvation:-6.01629
Coulombic:-60.5707
Bond Count [?]
All:38
Single:29
Double:9
Rotors:14
Chiral:0
Rigid Segments:11
Chemical Properties
Molecular Weight:496.614
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:6.19
LogP (Chemaxon):1.6

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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