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Chemical ID: 4575735

COc1ccc(c(c1OC)OC)C=C2C(=O)c3ccc(cc3O2)OCc4ccc(cc4)C(=O)OC

Chemical ID:

4575735

Name [?]:

methyl 4-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylene]benzofuran-6-yl]oxymethyl]benzoate

SMILES [?]:

COc1ccc(c(c1OC)OC)C=C2C(=O)c3ccc(cc3O2)OCc4ccc(cc4)C(=O)OC

InChi [?]:

InChI=1/C27H24O8/c1-30-21-12-9-18(25(31-2)26(21)32-3)13-23-24(28)20-11-10-19(14-22(20)35-23)34-15-16-5-7-17(8-6-16)27(29)33-4/h5-14H,15H2,1-4H3

InChi Info:

AuxInfo=1/0/N:1,12,10,35,27,31,28,30,5,19,18,4,13,21,25,26,29,6,20,17,3,22,14,15,7,8,32,16,33,2,11,9,34,24,23/E:(5,6)(7,8)/rA:35nCOCCCCCCOCOCCCCOCCCCCCOOCCCCCCCCOOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s11;s6;w13;s14;d15;s15;s17;d18;s19;d20;d17s21;s14s22;s20;s24;s25;s26;d27;s28;d29;d26s30;s29;d32;s32;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₄O₈
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	10.2607
Area:	725.204
Solvation:	-7.86944
Coulombic:	-68.1406

Bond Count [?]

All:	38
Single:	26
Double:	12
Rotors:	9
Chiral:	1
Rigid Segments:	9

Chemical Properties

Molecular Weight:	476.475
H-Bond Donors:	0
H-Bond Acceptors:	8
XLogP:	4.54
LogP (Chemaxon):	3.64

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