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Chemical ID: 6616548

Cc1ccc(cc1)C(=O)Oc2ccccc2C=C3C(=O)c4cc(ccc4O3)Br

Chemical ID:

6616548

Name [?]:

[2-[(5-bromo-3-oxo-benzofuran-2-ylidene)methyl]phenyl] 4-methylbenzoate

SMILES [?]:

Cc1ccc(cc1)C(=O)Oc2ccccc2C=C3C(=O)c4cc(ccc4O3)Br

InChi [?]:

InChI=1/C23H15BrO4/c1-14-6-8-15(9-7-14)23(26)28-19-5-3-2-4-16(19)12-21-22(25)18-13-17(24)10-11-20(18)27-21/h2-13H,1H3

InChi Info:

AuxInfo=1/0/N:1,14,13,15,12,3,7,4,6,24,25,17,22,2,5,16,23,21,11,26,18,19,8,28,20,9,27,10/E:(6,7)(8,9)/rA:28nCCCCCCCCOOCCCCCCCCCOCCCCCCOBr/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;s11;d12;s13;d14;d11s15;s16;w17;s18;d19;s19;s21;d22;s23;d24;d21s25;s18s26;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₁₅BrO₄
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	12.4905
Area:	596.819
Solvation:	-2.42996
Coulombic:	-40.4195

Bond Count [?]

All:	31
Single:	19
Double:	12
Rotors:	4
Chiral:	1
Rigid Segments:	4

Chemical Properties

Molecular Weight:	435.267
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	6.37
LogP (Chemaxon):	5.82

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value