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Chemical ID: 7039183

Chemical ID:

7039183

Name [?]:

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

SMILES [?]:

COc1ccc(c(c1)OC)C(=O)C=Cc2ccc(cc2)O

InChi [?]:

InChI=1/C17H16O4/c1-20-14-8-9-15(17(11-14)21-2)16(19)10-5-12-3-6-13(18)7-4-12/h3-11,18H,1-2H3

InChi Info:

AuxInfo=1/0/N:1,10,16,20,14,17,19,4,5,13,8,15,18,3,6,11,7,21,12,2,9/E:(3,4)(6,7)/rA:21nCOCCCCCCOCCOCCCCCCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s6;d11;s11;w13;s14;s15;d16;s17;d18;d15s19;s18;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₆O₄
All Atoms:	37
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	6.18049
Area:	495.851
Solvation:	-6.21579
Coulombic:	-38.3242

Bond Count [?]

All:	22
Single:	14
Double:	8
Rotors:	5
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	284.307
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	3.27
LogP (Chemaxon):	3.22

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value