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Chemical ID: 7047974

CC(C)(C)c1ccc(cc1)C(=O)Oc2ccc3c(c2)OC(=Cc4ccc(cc4Cl)Cl)C3=O

Chemical ID:

7047974

Name [?]:

[2-[(2,4-dichlorophenyl)methylene]-3-oxo-benzofuran-6-yl] 4-tert-butylbenzoate

SMILES [?]:

CC(C)(C)c1ccc(cc1)C(=O)Oc2ccc3c(c2)OC(=Cc4ccc(cc4Cl)Cl)C3=O

InChi [?]:

InChI=1/C26H20Cl2O4/c1-26(2,3)17-7-4-15(5-8-17)25(30)31-19-10-11-20-22(14-19)32-23(24(20)29)12-16-6-9-18(27)13-21(16)28/h4-14H,1-3H3

InChi Info:

AuxInfo=1/0/N:1,3,4,7,9,24,6,10,25,15,16,22,27,19,8,23,5,26,14,17,28,18,21,31,11,2,30,29,32,12,13,20/E:(1,2,3)(4,5)(7,8)/rA:32nCCCCCCCCCCCOOCCCCCCOCCCCCCCCClClCO/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;d15;s16;d17;d14s18;s18;s20;w21;s22;s23;d24;s25;d26;d23s27;s28;s26;s17s21;d31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₀Cl₂O₄
All Atoms:	52
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	15.2335
Area:	708.069
Solvation:	-2.46818
Coulombic:	-41.1722

Bond Count [?]

All:	35
Single:	23
Double:	12
Rotors:	5
Chiral:	1
Rigid Segments:	5

Chemical Properties

Molecular Weight:	467.34
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	8.19
LogP (Chemaxon):	7.22

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value