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Chemical ID: 6406194

Chemical ID:

6406194

Name [?]:

1-(3,4-dimethoxy-5-methyl-phenyl)-3-(4-fluorophenyl)-prop-2-en-1-one

SMILES [?]:

Cc1cc(cc(c1OC)OC)C(=O)C=Cc2ccc(cc2)F

InChi [?]:

InChI=1/C18H17FO3/c1-12-10-14(11-17(21-2)18(12)22-3)16(20)9-6-13-4-7-15(19)8-5-13/h4-11H,1-3H3

InChi Info:

AuxInfo=1/0/N:1,11,9,17,21,15,18,20,14,3,5,2,16,4,19,12,6,7,22,13,10,8/E:(4,5)(7,8)/rA:22nCCCCCCCOCOCCOCCCCCCCCF/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s6;s10;s4;d12;s12;w14;s15;s16;d17;s18;d19;d16s20;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₇FO₃
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	6.43959
Area:	488.327
Solvation:	-5.76857
Coulombic:	-27.444

Bond Count [?]

All:	23
Single:	15
Double:	8
Rotors:	5
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	300.324
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	3.8
LogP (Chemaxon):	4.11

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