Chemical ID: 4336638

c1cc(ccc1C(=O)C=Cc2ccc3c(c2)OCO3)F
Chemical ID:
4336638
Name [?]:
3-benzo[1,3]dioxol-5-yl-1-(4-fluorophenyl)-prop-2-en-1-one
SMILES [?]:
c1cc(ccc1C(=O)C=Cc2ccc3c(c2)OCO3)F
InChi [?]:
InChI=1/C16H11FO3/c17-13-5-3-12(4-6-13)14(18)7-1-11-2-8-15-16(9-11)20-10-19-15/h1-9H,10H2
InChi Info:
AuxInfo=1/0/N:10,12,1,5,2,4,9,13,16,18,11,6,3,7,14,15,20,8,19,17/E:(3,4)(5,6)/rA:20nCCCCCCCOCCCCCCCCOCOF/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;w9;s10;s11;d12;s13;d14;d11s15;s15;s17;s14s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H11FO3
All Atoms:20
Heavy Atoms:20
Chiral Atoms:0
ZAP Information [?]
Total:6.34461
Area:436.541
Solvation:-4.56891
Coulombic:-29.4612
Bond Count [?]
All:22
Single:14
Double:8
Rotors:3
Chiral:1
Rigid Segments:4
Chemical Properties
Molecular Weight:270.255
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:3.77
LogP (Chemaxon):3.84

Name Annotations

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Descriptor Annotations

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