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Chemical ID: 4574982

COc1cc(cc(c1OC)OC)C(=O)Oc2ccc3c(c2)OC(=Cc4ccccc4)C3=O

Chemical ID:

4574982

Name [?]:

(2-benzylidene-3-oxo-benzofuran-6-yl) 3,4,5-trimethoxybenzoate

SMILES [?]:

COc1cc(cc(c1OC)OC)C(=O)Oc2ccc3c(c2)OC(=Cc4ccccc4)C3=O

InChi [?]:

InChI=1/C25H20O7/c1-28-21-12-16(13-22(29-2)24(21)30-3)25(27)31-17-9-10-18-19(14-17)32-20(23(18)26)11-15-7-5-4-6-8-15/h4-14H,1-3H3

InChi Info:

AuxInfo=1/0/N:1,12,10,28,27,29,26,30,17,18,24,4,6,21,25,5,16,19,20,23,3,7,31,8,13,32,14,2,11,9,15,22/E:(1,2)(5,6)(7,8)(12,13)(21,22)(28,29)/rA:32nCOCCCCCCOCOCCOOCCCCCCOCCCCCCCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s11;s5;d13;s13;s15;s16;d17;s18;d19;d16s20;s20;s22;w23;s24;s25;d26;s27;d28;d25s29;s19s23;d31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₀O₇
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	9.53797
Area:	669.389
Solvation:	-7.19676
Coulombic:	-59.0874

Bond Count [?]

All:	35
Single:	23
Double:	12
Rotors:	7
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	432.422
H-Bond Donors:	0
H-Bond Acceptors:	7
XLogP:	4.48
LogP (Chemaxon):	3.8

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

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

Chemical Mix	Source	External ID	Descriptor	Value