ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7295075

Chemical ID:

7295075

Name [?]:

3-(3,5-dimethoxyphenyl)-1-(4-ethoxyphenyl)-prop-2-en-1-one

SMILES [?]:

CCOc1ccc(cc1)C(=O)C=Cc2cc(cc(c2)OC)OC

InChi [?]:

InChI=1/C19H20O4/c1-4-23-16-8-6-15(7-9-16)19(20)10-5-14-11-17(21-2)13-18(12-14)22-3/h5-13H,4H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,21,23,2,13,6,8,5,9,12,19,15,17,14,7,4,18,16,10,11,20,22,3/E:(2,3)(6,7)(8,9)(11,12)(17,18)(21,22)/rA:23nCCOCCCCCCCOCCCCCCCCOCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s10;w12;s13;s14;d15;s16;d17;d14s18;s18;s20;s16;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₀O₄
All Atoms:	43
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	8.04231
Area:	551.826
Solvation:	-5.75334
Coulombic:	-31.0211

Bond Count [?]

All:	24
Single:	16
Double:	8
Rotors:	7
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	312.36
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	4.02
LogP (Chemaxon):	3.6

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