Chemical ID: 7048177

COC(=O)COc1ccc2c(c1)OC(=Cc3ccccc3Cl)C2=O
Chemical ID:
7048177
Name [?]:
methyl 2-[2-[(2-chlorophenyl)methylene]-3-oxo-benzofuran-6-yl]oxyacetate
SMILES [?]:
COC(=O)COc1ccc2c(c1)OC(=Cc3ccccc3Cl)C2=O
InChi [?]:
InChI=1/C18H13ClO5/c1-22-17(20)10-23-12-6-7-13-15(9-12)24-16(18(13)21)8-11-4-2-3-5-14(11)19/h2-9H,10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,18,19,17,20,8,9,15,12,5,16,7,10,21,11,14,3,23,22,4,24,2,6,13/rA:24nCOCOCOCCCCCCOCCCCCCCCClCO/rB:s1;s2;d3;s3;s5;s6;s7;d8;s9;d10;d7s11;s11;s13;w14;s15;s16;d17;s18;d19;d16s20;s21;s10s14;d23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H13ClO5
All Atoms:37
Heavy Atoms:24
Chiral Atoms:0
ZAP Information [?]
Total:9.24871
Area:550.43
Solvation:-4.51203
Coulombic:-44.9692
Bond Count [?]
All:26
Single:17
Double:9
Rotors:5
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:344.746
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:3.87
LogP (Chemaxon):3.17

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