Chemical ID: 5499417

c1cc(cc(c1)Cl)C(=O)C=Cc2ccc3c(c2)OCCO3
Chemical ID:
5499417
Name [?]:
1-(3-chlorophenyl)-3-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl)prop-2-en-1-one
SMILES [?]:
c1cc(cc(c1)Cl)C(=O)C=Cc2ccc3c(c2)OCCO3
InChi [?]:
InChI=1/C17H13ClO3/c18-14-3-1-2-13(11-14)15(19)6-4-12-5-7-16-17(10-12)21-9-8-20-16/h1-7,10-11H,8-9H2
InChi Info:
AuxInfo=1/0/N:1,2,6,11,13,10,14,20,19,17,4,12,3,5,8,15,16,7,9,21,18/rA:21nCCCCCCClCOCCCCCCCCOCCO/rB:s1;d2;s3;d4;d1s5;s5;s3;d8;s8;w10;s11;s12;d13;s14;d15;d12s16;s16;s18;s19;s15s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H13ClO3
All Atoms:21
Heavy Atoms:21
Chiral Atoms:0
ZAP Information [?]
Total:8.34155
Area:481.07
Solvation:-3.68519
Coulombic:-26.75
Bond Count [?]
All:23
Single:15
Double:8
Rotors:3
Chiral:1
Rigid Segments:4
Chemical Properties
Molecular Weight:300.736
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:4.09
LogP (Chemaxon):3.85

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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