ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5065714

Chemical ID:

5065714

Name [?]:

1-(2-hydroxyphenyl)-3-(2,4,6-trimethoxyphenyl)-prop-2-en-1-one

SMILES [?]:

COc1cc(c(c(c1)OC)C=CC(=O)c2ccccc2O)OC

InChi [?]:

InChI=1/C18H18O5/c1-21-12-10-17(22-2)14(18(11-12)23-3)8-9-16(20)13-6-4-5-7-15(13)19/h4-11,19H,1-3H3

InChi Info:

AuxInfo=1/0/N:1,10,23,17,18,16,19,11,12,8,4,3,15,6,20,13,7,5,21,14,2,9,22/E:(2,3)(10,11)(17,18)(22,23)/rA:23nCOCCCCCCOCCCCOCCCCCCOOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s6;w11;s12;d13;s13;s15;d16;s17;d18;d15s19;s20;s5;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₈O₅
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	5.63022
Area:	494.037
Solvation:	-6.72071
Coulombic:	-45.4661

Bond Count [?]

All:	24
Single:	16
Double:	8
Rotors:	6
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	314.333
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	3.62
LogP (Chemaxon):	3.62

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