Chemical ID: 7048421

COC(=O)c1ccc(cc1)C=C2C(=O)c3ccc(cc3O2)OCc4c(cccc4Cl)F
Chemical ID:
7048421
Name [?]:
methyl 4-[[6-[(2-chloro-6-fluoro-phenyl)methoxy]-3-oxo-benzofuran-2-ylidene]methyl]benzoate
SMILES [?]:
COC(=O)c1ccc(cc1)C=C2C(=O)c3ccc(cc3O2)OCc4c(cccc4Cl)F
InChi [?]:
InChI=1/C24H16ClFO5/c1-29-24(28)15-7-5-14(6-8-15)11-22-23(27)17-10-9-16(12-21(17)31-22)30-13-18-19(25)3-2-4-20(18)26/h2-12H,13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,27,28,26,7,9,6,10,17,16,11,19,23,8,5,18,15,24,29,25,20,12,13,3,30,31,14,4,2,22,21/E:(5,6)(7,8)/rA:31nCOCOCCCCCCCCCOCCCCCCOOCCCCCCCClF/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s8;w11;s12;d13;s13;s15;d16;s17;d18;d15s19;s12s20;s18;s22;s23;s24;d25;s26;d27;d24s28;s29;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C24H16ClFO5
All Atoms:47
Heavy Atoms:31
Chiral Atoms:0
ZAP Information [?]
Total:11.5637
Area:662.416
Solvation:-4.99671
Coulombic:-50.3766
Bond Count [?]
All:34
Single:22
Double:12
Rotors:6
Chiral:1
Rigid Segments:6
Chemical Properties
Molecular Weight:438.832
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:5.98
LogP (Chemaxon):5.06

Name Annotations

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Descriptor Annotations

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