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Chemical ID: 7310696

Chemical ID:

7310696

Name [?]:

1-benzo[1,3]dioxol-5-yl-3-(4-propoxyphenyl)-prop-2-en-1-one

SMILES [?]:

CCCOc1ccc(cc1)C=CC(=O)c2ccc3c(c2)OCO3

InChi [?]:

InChI=1/C19H18O4/c1-2-11-21-16-7-3-14(4-8-16)5-9-17(20)15-6-10-18-19(12-15)23-13-22-18/h3-10,12H,2,11,13H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,7,9,11,16,6,10,12,17,3,20,22,8,15,5,13,18,19,14,4,23,21/E:(3,4)(7,8)/rA:23nCCCOCCCCCCCCCOCCCCCCOCO/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;w11;s12;d13;s13;s15;d16;s17;d18;d15s19;s19;s21;s18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₁₈O₄
All Atoms:	41
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	8.73696
Area:	541.845
Solvation:	-4.80915
Coulombic:	-33.6302

Bond Count [?]

All:	25
Single:	17
Double:	8
Rotors:	6
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	310.344
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	4.3
LogP (Chemaxon):	4.26

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value