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Chemical ID: 5695395

Chemical ID:

5695395

Name [?]:

3-(3-chloro-4,5-dimethoxy-phenyl)-1-(p-tolyl)prop-2-en-1-one

SMILES [?]:

Cc1ccc(cc1)C(=O)C=Cc2cc(c(c(c2)Cl)OC)OC

InChi [?]:

InChI=1/C18H17ClO3/c1-12-4-7-14(8-5-12)16(20)9-6-13-10-15(19)18(22-3)17(11-13)21-2/h4-11H,1-3H3

InChi Info:

AuxInfo=1/0/N:1,22,20,3,7,11,4,6,10,17,13,2,12,5,16,8,14,15,18,9,21,19/E:(4,5)(7,8)/rA:22nCCCCCCCCOCCCCCCCCClOCOC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;w10;s11;s12;d13;s14;d15;d12s16;s16;s15;s19;s14;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₇ClO₃
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	8.21322
Area:	513.16
Solvation:	-4.61579
Coulombic:	-25.4994

Bond Count [?]

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

Chemical Properties

Molecular Weight:	316.778
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	4.47
LogP (Chemaxon):	4.49

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