Chemical ID: 4569713

COc1cc(cc(c1OC)OC)C(=O)Oc2ccc3c(c2)occ(c3=O)c4ccc(cc4)Br
Chemical ID:
4569713
Name [?]:
[3-(4-bromophenyl)-4-oxo-chromen-7-yl] 3,4,5-trimethoxybenzoate
SMILES [?]:
COc1cc(cc(c1OC)OC)C(=O)Oc2ccc3c(c2)occ(c3=O)c4ccc(cc4)Br
InChi [?]:
InChI=1/C25H19BrO7/c1-29-21-10-15(11-22(30-2)24(21)31-3)25(28)33-17-8-9-18-20(12-17)32-13-19(23(18)27)14-4-6-16(26)7-5-14/h4-13H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,12,10,28,32,29,31,17,18,4,6,21,23,27,5,30,16,19,24,20,3,7,25,8,13,33,26,14,2,11,9,22,15/E:(1,2)(4,5)(6,7)(10,11)(21,22)(29,30)/rA:33nCOCCCCCCOCOCCOOCCCCCCOCCCOCCCCCCBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s11;s5;d13;s13;s15;s16;d17;s18;d19;d16s20;s20;s22;d23;s19s24;d25;s24;s27;d28;s29;d30;d27s31;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C25H19BrO7
All Atoms:33
Heavy Atoms:33
Chiral Atoms:0
ZAP Information [?]
Total:9.86515
Area:689.555
Solvation:-7.37372
Coulombic:-57.2603
Bond Count [?]
All:36
Single:24
Double:12
Rotors:7
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:511.318
H-Bond Donors:0
H-Bond Acceptors:6
XLogP:5.18
LogP (Chemaxon):5.12

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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