Chemical ID: 7040387

c1ccc(cc1)c2ccc(cc2)C(=O)C=Cc3ccccc3OC(=O)c4ccccc4Br
Chemical ID:
7040387
Name [?]:
[2-[3-oxo-3-(4-phenylphenyl)-prop-1-enyl]phenyl] 2-bromobenzoate
SMILES [?]:
c1ccc(cc1)c2ccc(cc2)C(=O)C=Cc3ccccc3OC(=O)c4ccccc4Br
InChi [?]:
InChI=1/C28H19BrO3/c29-25-12-6-5-11-24(25)28(31)32-27-13-7-4-10-23(27)18-19-26(30)22-16-14-21(15-17-22)20-8-2-1-3-9-20/h1-19H
InChi Info:
AuxInfo=1/0/N:1,2,6,19,28,29,20,3,5,18,27,30,21,8,12,9,11,16,15,4,7,10,17,26,31,13,22,24,32,14,25,23/E:(2,3)(8,9)(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;s22;s23;d24;s24;s26;d27;s28;d29;d26s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C28H19BrO3
All Atoms:51
Heavy Atoms:32
Chiral Atoms:0
ZAP Information [?]
Total:14.1791
Area:687.024
Solvation:-2.99653
Coulombic:-34.2582
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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