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Chemical ID: 4569741

Chemical ID:

4569741

Name [?]:

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

SMILES [?]:

COc1ccc(cc1)C(=O)C=Cc2ccc(c(c2)OC)OC

InChi [?]:

InChI=1/C18H18O4/c1-20-15-8-6-14(7-9-15)16(19)10-4-13-5-11-17(21-2)18(12-13)22-3/h4-12H,1-3H3

InChi Info:

AuxInfo=1/0/N:1,22,20,12,14,5,7,4,8,11,15,18,13,6,3,9,16,17,10,2,21,19/E:(6,7)(8,9)/rA:22nCOCCCCCCCOCCCCCCCCOCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;w11;s12;s13;d14;s15;d16;d13s17;s17;s19;s16;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₈O₄
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	5.75939
Area:	500.092
Solvation:	-6.74291
Coulombic:	-30.4811

Bond Count [?]

All:	23
Single:	15
Double:	8
Rotors:	6
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	298.333
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	3.32
LogP (Chemaxon):	3.25

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