Chemical ID: 6770129

COc1ccc(c(c1)Cl)C2=NC(=Cc3cc(ccc3OC)Br)C(=O)O2
Chemical ID:
6770129
Name [?]:
4-[(5-bromo-2-methoxy-phenyl)methylene]-2-(2-chloro-4-methoxy-phenyl)-oxazol-5-one
SMILES [?]:
COc1ccc(c(c1)Cl)C2=NC(=Cc3cc(ccc3OC)Br)C(=O)O2
InChi [?]:
InChI=1/C18H13BrClNO4/c1-23-12-4-5-13(14(20)9-12)17-21-15(18(22)25-17)8-10-7-11(19)3-6-16(10)24-2/h3-9H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,21,17,4,5,18,15,13,8,14,16,3,6,7,12,19,10,23,22,9,11,24,2,20,25/rA:25nCOCCCCCCClCNCCCCCCCCOCBrCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s6;d10;s11;w12;s13;s14;d15;s16;d17;d14s18;s19;s20;s16;s12;d23;s10s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H13BrClNO4
All Atoms:38
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:9.93162
Area:558.479
Solvation:-4.03035
Coulombic:-41.9412
Bond Count [?]
All:27
Single:18
Double:9
Rotors:4
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:422.657
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:5.03
LogP (Chemaxon):4.46

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