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Chemical ID: 4402754
Chemical ID:
4402754
Name [?]:
[2-[3-(2-fluorophenyl)prop-2-enoyl]-5-methoxy-phenyl] 2-methoxybenzoate
SMILES [?]:
COc1ccc(c(c1)OC(=O)c2ccccc2OC)C(=O)C=Cc3ccccc3F
InChi [?]:
InChI=1/C24H19FO5/c1-28-17-12-13-18(21(26)14-11-16-7-3-5-9-20(16)25)23(15-17)30-24(27)19-8-4-6-10-22(19)29-2/h3-15H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,19,26,14,27,15,25,13,28,16,23,4,5,22,8,24,3,6,12,29,20,17,7,10,30,21,11,2,18,9/rA:30nCOCCCCCCOCOCCCCCCOCCOCCCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;d10;s10;s12;d13;s14;d15;d12s16;s17;s18;s6;d20;s20;w22;s23;s24;d25;s26;d27;d24s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H19FO5 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.85675 |
Area: | 586.594 |
Solvation: | -6.80809 |
Coulombic: | -47.042 |
Bond Count [?]
All: | 32 |
Single: | 20 |
Double: | 12 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 406.403 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 5.34 |
LogP (Chemaxon): | 4.88 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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