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Chemical ID: 4574516

CC(C)c1ccc(cc1)C=C2C(=O)c3ccc(cc3O2)OCC(=O)c4ccc(cc4)OC

Chemical ID:

4574516

Name [?]:

2-[(4-isopropylphenyl)methylene]-6-[2-(4-methoxyphenyl)-2-oxo-ethoxy]-benzofuran-3-one

SMILES [?]:

CC(C)c1ccc(cc1)C=C2C(=O)c3ccc(cc3O2)OCC(=O)c4ccc(cc4)OC

InChi [?]:

InChI=1/C27H24O5/c1-17(2)19-6-4-18(5-7-19)14-26-27(29)23-13-12-22(15-25(23)32-26)31-16-24(28)20-8-10-21(30-3)11-9-20/h4-15,17H,16H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,3,32,6,8,5,9,26,30,27,29,16,15,10,18,22,2,7,4,25,28,17,14,23,19,11,12,24,13,31,21,20/E:(1,2)(4,5)(6,7)(8,9)(10,11)/rA:32nCCCCCCCCCCCCOCCCCCCOOCCOCCCCCCOC/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;w10;s11;d12;s12;s14;d15;s16;d17;d14s18;s11s19;s17;s21;s22;d23;s23;s25;d26;s27;d28;d25s29;s28;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₄O₅
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	10.3519
Area:	681.765
Solvation:	-6.69223
Coulombic:	-41.0658

Bond Count [?]

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

Chemical Properties

Molecular Weight:	428.476
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	6.19
LogP (Chemaxon):	5.09

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

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Chemical Mix	Source	External ID	Descriptor	Value