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Chemical ID: 7047776
Chemical ID:
7047776
Name [?]:
[2-[(4-chlorophenyl)methylene]-3-oxo-benzofuran-6-yl] propanoate
SMILES [?]:
CCC(=O)Oc1ccc2c(c1)OC(=Cc3ccc(cc3)Cl)C2=O
InChi [?]:
InChI=1/C18H13ClO4/c1-2-17(20)22-13-7-8-14-15(10-13)23-16(18(14)21)9-11-3-5-12(19)6-4-11/h3-10H,2H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,16,20,17,19,7,8,14,11,15,18,6,9,10,13,3,22,21,4,23,5,12/E:(3,4)(5,6)/rA:23nCCCOOCCCCCCOCCCCCCCCClCO/rB:s1;s2;d3;s3;s5;s6;d7;s8;d9;d6s10;s10;s12;w13;s14;s15;d16;s17;d18;d15s19;s18;s9s13;d22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H13ClO4 |
All Atoms: | 36 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.7354 |
Area: | 538.313 |
Solvation: | -2.72241 |
Coulombic: | -36.8144 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 328.746 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.29 |
LogP (Chemaxon): | 3.98 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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