Chemical ID: 4150992

CCCCCCOC(=O)c1ccc(cc1)NC(=O)c2ccc(c(c2)[N+](=O)[O-])C
Chemical ID:
4150992
Name [?]:
hexyl 4-(4-methyl-3-nitro-benzoyl)aminobenzoate
SMILES [?]:
CCCCCCOC(=O)c1ccc(cc1)NC(=O)c2ccc(c(c2)[N+](=O)[O-])C
InChi [?]:
InChI=1/C21H24N2O5/c1-3-4-5-6-13-28-21(25)16-9-11-18(12-10-16)22-20(24)17-8-7-15(2)19(14-17)23(26)27/h7-12,14H,3-6,13H2,1-2H3,(H,22,24)
InChi Info:
AuxInfo=1/1/N:1,28,2,3,4,5,21,20,11,15,12,14,6,24,22,10,19,13,23,17,8,16,25,18,9,26,27,7/E:(9,10)(11,12)(26,27)/CRV:23.5/rA:28nCCCCCCOCOCCCCCCNCOCCCCCCN+OO-C/rB:s1;s2;s3;s4;s5;s6;s7;d8;s8;s10;d11;s12;d13;d10s14;s13;s16;d17;s17;s19;d20;s21;d22;d19s23;s23;d25;s25;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H24N2O5
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:8.55254
Area:656.711
Solvation:-7.86523
Coulombic:-54.4167
Bond Count [?]
All:29
Single:20
Double:9
Rotors:11
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:384.426
H-Bond Donors:1
H-Bond Acceptors:7
XLogP:5.41
LogP (Chemaxon):5.07

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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