Chemical ID: 5269004

Cc1ccccc1COc2ccc3c(c2)occ(c3=O)Oc4ccccc4Br
Chemical ID:
5269004
Name [?]:
3-(2-bromophenoxy)-7-(o-tolylmethoxy)chromen-4-one
SMILES [?]:
Cc1ccccc1COc2ccc3c(c2)occ(c3=O)Oc4ccccc4Br
InChi [?]:
InChI=1/C23H17BrO4/c1-15-6-2-3-7-16(15)13-26-17-10-11-18-21(12-17)27-14-22(23(18)25)28-20-9-5-4-8-19(20)24/h2-12,14H,13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,4,5,25,24,3,6,26,23,11,12,15,8,17,2,7,10,13,27,22,14,18,19,28,20,9,16,21/rA:28nCCCCCCCCOCCCCCCOCCCOOCCCCCCBr/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;s10;d11;s12;d13;d10s14;s14;s16;d17;s13s18;d19;s18;s21;s22;d23;s24;d25;d22s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H17BrO4
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:10.8089
Area:596.049
Solvation:-4.09234
Coulombic:-34.5171
Bond Count [?]
All:31
Single:20
Double:11
Rotors:5
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:437.283
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:6.34
LogP (Chemaxon):6.38

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Descriptor Annotations

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