Chemical ID: 6947369

CCC(C)c1ccc2c(c1)nc(o2)c3cccc(c3)NC(=O)c4ccc(cc4)I
Chemical ID:
6947369
Name [?]:
4-iodo-N-[3-(5-sec-butylbenzooxazol-2-yl)phenyl]-benzamide
SMILES [?]:
CCC(C)c1ccc2c(c1)nc(o2)c3cccc(c3)NC(=O)c4ccc(cc4)I
InChi [?]:
InChI=1/C24H21IN2O2/c1-3-15(2)17-9-12-22-21(14-17)27-24(29-22)18-5-4-6-20(13-18)26-23(28)16-7-10-19(25)11-8-16/h4-15H,3H2,1-2H3,(H,26,28)
InChi Info:
AuxInfo=1/1/N:1,4,2,16,15,17,24,28,6,25,27,7,19,10,3,23,5,14,26,18,9,8,21,12,29,20,11,22,13/E:(7,8)(10,11)/rA:29cCCCCCCCCCCNCOCCCCCCNCOCCCCCCI/rB:s1;s2;s3;s3;s5;d6;s7;d8;d5s9;s9;d11;s8s12;s12;s14;d15;s16;d17;d14s18;s18;s20;d21;s21;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C24H21IN2O2
All Atoms:50
Heavy Atoms:29
Chiral Atoms:1
ZAP Information [?]
Total:13.8532
Area:657.615
Solvation:-2.5872
Coulombic:-39.2466
Bond Count [?]
All:32
Single:21
Double:11
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:496.34
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:7.17
LogP (Chemaxon):7.65

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Descriptor Annotations

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