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Chemical ID: 5272247

CC(C)(C)c1ccc(cc1)C(=O)Oc2ccc3c(c2)OC(=Cc4cc(c(cc4OC)OC)OC)C3=O

Chemical ID:

5272247

Name [?]:

[3-oxo-2-[(2,4,5-trimethoxyphenyl)methylene]benzofuran-6-yl] 4-tert-butylbenzoate

SMILES [?]:

CC(C)(C)c1ccc(cc1)C(=O)Oc2ccc3c(c2)OC(=Cc4cc(c(cc4OC)OC)OC)C3=O

InChi [?]:

InChI=1/C29H28O7/c1-29(2,3)19-9-7-17(8-10-19)28(31)35-20-11-12-21-23(15-20)36-26(27(21)30)14-18-13-24(33-5)25(34-6)16-22(18)32-4/h7-16H,1-6H3

InChi Info:

AuxInfo=1/0/N:1,3,4,30,34,32,7,9,6,10,15,16,24,22,19,27,8,23,5,14,17,28,18,25,26,21,35,11,2,36,12,29,33,31,13,20/E:(1,2,3)(7,8)(9,10)/rA:36nCCCCCCCCCCCOOCCCCCCOCCCCCCCCOCOCOCCO/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;s29;s26;s31;s25;s33;s17s21;d35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₂₈O₇
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	0

ZAP Information [?]

Total:	11.546
Area:	736.728
Solvation:	-6.87224
Coulombic:	-59.8685

Bond Count [?]

All:	39
Single:	27
Double:	12
Rotors:	8
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	488.528
H-Bond Donors:	0
H-Bond Acceptors:	7
XLogP:	6.43
LogP (Chemaxon):	5.43

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