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Chemical ID: 7039184

Chemical ID:

7039184

Name [?]:

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

SMILES [?]:

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

InChi [?]:

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

InChi Info:

AuxInfo=1/0/N:1,21,14,18,12,15,17,4,11,5,8,13,16,3,7,9,6,19,10,2,20/E:(3,4)(6,7)/rA:21nCOCCCCCCCOCCCCCCCCOOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;d9;s9;w11;s12;s13;d14;s15;d16;d13s17;s16;s6;s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	6.24945
Area:	497.55
Solvation:	-6.18929
Coulombic:	-38.1509

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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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value