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Chemical ID: 5045922

Chemical ID:

5045922

Name [?]:

3-[(4-ethoxyphenyl)methylene]-5-(4-methoxyphenyl)-furan-2-one

SMILES [?]:

CCOc1ccc(cc1)C=C2C=C(OC2=O)c3ccc(cc3)OC

InChi [?]:

InChI=1/C20H18O4/c1-3-23-18-8-4-14(5-9-18)12-16-13-19(24-20(16)21)15-6-10-17(22-2)11-7-15/h4-13H,3H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,24,2,6,8,18,22,5,9,19,21,10,12,7,17,11,20,4,13,15,16,23,3,14/E:(4,5)(6,7)(8,9)(10,11)/rA:24nCCOCCCCCCCCCCOCOCCCCCCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;w10;s11;d12;s13;s11s14;d15;s13;s17;d18;s19;d20;d17s21;s20;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₈O₄
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	8.90062
Area:	549.594
Solvation:	-4.83924
Coulombic:	-35.0755

Bond Count [?]

All:	26
Single:	17
Double:	9
Rotors:	5
Chiral:	1
Rigid Segments:	5

Chemical Properties

Molecular Weight:	322.355
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	4.48
LogP (Chemaxon):	2.94

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

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Chemical Mix	Source	External ID	Descriptor	Value