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Chemical ID: 4357357

Chemical ID:

4357357

Name [?]:

methyl 5-[(4-fluorophenyl)methoxy]-2-methyl-benzofuran-3-carboxylate

SMILES [?]:

Cc1c(c2cc(ccc2o1)OCc3ccc(cc3)F)C(=O)OC

InChi [?]:

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

InChi Info:

AuxInfo=1/0/N:1,23,14,18,15,17,7,8,5,12,2,13,16,6,4,9,3,20,19,21,22,11,10/E:(3,4)(5,6)/rA:23nCCCCCCCCCOOCCCCCCCFCOOC/rB:s1;d2;s3;s4;d5;s6;d7;d4s8;s2s9;s6;s11;s12;s13;d14;s15;d16;d13s17;s16;s3;d20;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	8.32735
Area:	520.268
Solvation:	-4.67936
Coulombic:	-38.1903

Bond Count [?]

All:	25
Single:	17
Double:	8
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	314.308
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	3.94
LogP (Chemaxon):	3.85

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