Chemical ID: 6543293

CCCCC(CC)CNC1=C(C(=O)c2ccccc2C1=O)NC(=O)c3ccc(o3)Br
Chemical ID:
6543293
Name [?]:
5-bromo-N-[3-(2-ethylhexylamino)-1,4-dioxo-2-naphthyl]-furan-2-carboxamide
SMILES [?]:
CCCCC(CC)CNC1=C(C(=O)c2ccccc2C1=O)NC(=O)c3ccc(o3)Br
InChi [?]:
InChI=1/C23H25BrN2O4/c1-3-5-8-14(4-2)13-25-19-20(26-23(29)17-11-12-18(24)30-17)22(28)16-10-7-6-9-15(16)21(19)27/h6-7,9-12,14,25H,3-5,8,13H2,1-2H3,(H,26,29)
InChi Info:
AuxInfo=1/1/N:1,7,2,6,3,17,16,4,18,15,26,27,8,5,19,14,25,28,10,11,20,12,23,30,9,22,21,13,24,29/rA:30cCCCCCCCCNCCCOCCCCCCCONCOCCCCOBr/rB:s1;s2;s3;s4;s5;s6;s5;s8;s9;d10;s11;d12;s12;s14;d15;s16;d17;d14s18;s10s19;d20;s11;s22;d23;s23;d25;s26;d27;s25s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H25BrN2O4
All Atoms:30
Heavy Atoms:30
Chiral Atoms:1
ZAP Information [?]
Total:13.4698
Area:675.329
Solvation:-3.41339
Coulombic:-61.9365
Bond Count [?]
All:32
Single:23
Double:9
Rotors:10
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:473.36
H-Bond Donors:2
H-Bond Acceptors:5
XLogP:6.43
LogP (Chemaxon):3.78

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Descriptor Annotations

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