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Chemical ID: 4730818
Chemical ID:
4730818
Name [?]:
1-(4-bromophenyl)-3-(4-ethoxy-3-methoxy-phenyl)-prop-2-en-1-one
SMILES [?]:
CCOc1ccc(cc1OC)C=CC(=O)c2ccc(cc2)Br
InChi [?]:
InChI=1/C18H17BrO3/c1-3-22-17-11-5-13(12-18(17)21-2)4-10-16(20)14-6-8-15(19)9-7-14/h4-12H,3H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,11,2,12,6,17,21,18,20,13,5,8,7,16,19,14,4,9,22,15,10,3/E:(6,7)(8,9)/rA:22nCCOCCCCCCOCCCCOCCCCCCBr/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s7;w12;s13;d14;s14;s16;d17;s18;d19;d16s20;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H17BrO3 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.70361 |
Area: | 520.686 |
Solvation: | -5.31354 |
Coulombic: | -24.3453 |
Bond Count [?]
All: | 23 |
Single: | 15 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 361.23 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.63 |
LogP (Chemaxon): | 4.64 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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