Chemical ID: 5268382

CC(C(=O)OC)Oc1ccc2c(c1)OC(=Cc3cccc(c3)Br)C2=O
Chemical ID:
5268382
Name [?]:
methyl 2-[2-[(3-bromophenyl)methylene]-3-oxo-benzofuran-6-yl]oxypropanoate
SMILES [?]:
CC(C(=O)OC)Oc1ccc2c(c1)OC(=Cc3cccc(c3)Br)C2=O
InChi [?]:
InChI=1/C19H15BrO5/c1-11(19(22)23-2)24-14-6-7-15-16(10-14)25-17(18(15)21)9-12-4-3-5-13(20)8-12/h3-11H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,6,19,18,20,9,10,22,16,13,2,17,21,8,11,12,15,24,3,23,25,4,5,7,14/rA:25cCCCOOCOCCCCCCOCCCCCCCCBrCO/rB:s1;s2;d3;s3;s5;s2;s7;s8;d9;s10;d11;d8s12;s12;s14;w15;s16;s17;d18;s19;d20;d17s21;s21;s11s15;d24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H15BrO5
All Atoms:25
Heavy Atoms:25
Chiral Atoms:1
ZAP Information [?]
Total:10.0045
Area:567.674
Solvation:-4.18739
Coulombic:-45.6534
Bond Count [?]
All:27
Single:18
Double:9
Rotors:5
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:403.223
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:4.57
LogP (Chemaxon):3.98

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