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Chemical ID: 7150496

Chemical ID:

7150496

Name [?]:

(2-allyl-4-formyl-6-methoxy-phenyl) 4-fluorobenzoate

SMILES [?]:

COc1cc(cc(c1OC(=O)c2ccc(cc2)F)CC=C)C=O

InChi [?]:

InChI=1/C18H15FO4/c1-3-4-14-9-12(11-20)10-16(22-2)17(14)23-18(21)13-5-7-15(19)8-6-13/h3,5-11H,1,4H2,2H3

InChi Info:

AuxInfo=1/0/N:21,1,20,19,13,17,14,16,6,4,22,5,12,7,15,3,8,10,18,23,11,2,9/E:(5,6)(7,8)/rA:23nCOCCCCCCOCOCCCCCCFCCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s15;s7;s19;d20;s5;d22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₅FO₄
All Atoms:	38
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	7.82793
Area:	516.843
Solvation:	-5.09313
Coulombic:	-39.9062

Bond Count [?]

All:	24
Single:	15
Double:	9
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	314.308
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	4.11
LogP (Chemaxon):	3.88

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value