Chemical ID: 7040385

c1ccc(cc1)c2ccc(cc2)C(=O)C=Cc3cccc(c3)OC(=O)c4ccc(cc4)Br
Chemical ID:
7040385
Name [?]:
[3-[3-oxo-3-(4-phenylphenyl)-prop-1-enyl]phenyl] 4-bromobenzoate
SMILES [?]:
c1ccc(cc1)c2ccc(cc2)C(=O)C=Cc3cccc(c3)OC(=O)c4ccc(cc4)Br
InChi [?]:
InChI=1/C28H19BrO3/c29-25-16-14-24(15-17-25)28(31)32-26-8-4-5-20(19-26)9-18-27(30)23-12-10-22(11-13-23)21-6-2-1-3-7-21/h1-19H
InChi Info:
AuxInfo=1/0/N:1,2,6,19,18,3,5,20,16,8,12,9,11,27,31,28,30,15,22,17,4,7,10,26,29,21,13,24,32,14,25,23/E:(2,3)(6,7)(10,11)(12,13)(14,15)(16,17)/rA:32nCCCCCCCCCCCCCOCCCCCCCCOCOCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d10;d7s11;s10;d13;s13;w15;s16;s17;d18;s19;d20;d17s21;s21;s23;d24;s24;s26;d27;s28;d29;d26s30;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C28H19BrO3
All Atoms:51
Heavy Atoms:32
Chiral Atoms:0
ZAP Information [?]
Total:14.5456
Area:709.245
Solvation:-3.18554
Coulombic:-33.729
Bond Count [?]
All:35
Single:20
Double:15
Rotors:7
Chiral:1
Rigid Segments:7
Chemical Properties
Molecular Weight:483.353
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:8.09
LogP (Chemaxon):7.72

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Descriptor Annotations

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