methyl 4-[2-[2-(1-aminoethenyl)phenoxy]ethyl]-2-fluorobenzoate

C18H18FNO3 — CID 70307358

IUPACmethyl 4-[2-[2-(1-aminoethenyl)phenoxy]ethyl]-2-fluorobenzoate
SMILESC=C(N)c1ccccc1OCCc1ccc(C(=O)OC)c(F)c1
InChIInChI=1S/C18H18FNO3/c1-12(20)14-5-3-4-6-17(14)23-10-9-13-7-8-15(16(19)11-13)18(21)22-2/h3-8,11H,1,9-10,20H2,2H3
InChIKeyVATALGAINBHTAO-UHFFFAOYSA-N
MW315.34 g/mol
LogP3.16
Rot. Bonds6

About methyl 4-[2-[2-(1-aminoethenyl)phenoxy]ethyl]-2-fluorobenzoate

methyl 4-[2-[2-(1-aminoethenyl)phenoxy]ethyl]-2-fluorobenzoate (PubChem CID 70307358) has the molecular formula C18H18FNO3 and a molecular weight of 315.34 g/mol. Its IUPAC name is methyl 4-[2-[2-(1-aminoethenyl)phenoxy]ethyl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[2-[2-(1-aminoethenyl)phenoxy]ethyl]-2-fluorobenzoate
PubChem CID70307358
Molecular FormulaC18H18FNO3
Molecular Weight315.34 g/mol
Exact Mass315.13
IUPAC Namemethyl 4-[2-[2-(1-aminoethenyl)phenoxy]ethyl]-2-fluorobenzoate
SMILESC=C(N)c1ccccc1OCCc1ccc(C(=O)OC)c(F)c1
InChIInChI=1S/C18H18FNO3/c1-12(20)14-5-3-4-6-17(14)23-10-9-13-7-8-15(16(19)11-13)18(21)22-2/h3-8,11H,1,9-10,20H2,2H3
InChIKeyVATALGAINBHTAO-UHFFFAOYSA-N
XLogP3.16
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-fluoro-4-[(2-fluorophenoxy)methyl]benzoate
CID 103749344
methyl 4-(2-bromoethyl)-2-fluorobenzoate
CID 174467510
methyl 2-(2-aminoethoxy)benzoate
CID 14273287
methyl 4-[(2,4-difluorophenoxy)methyl]-2-fluorobenzoate
CID 103749651
methyl 2-[2-[2-(2-methoxycarbonylphenoxy)ethoxy]ethoxy]benzoate
CID 15209322
methyl 2-[[4-[(2-methoxycarbonylphenoxy)methyl]phenyl]methoxy]benzoate
CID 14323673
methyl 2-fluoro-4-[[(2-methoxy-2-oxoethyl)amino]methyl]benzoate
CID 106699486
2-methoxyethyl 2,4-difluorobenzoate
CID 78830751
methyl 2-fluoro-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
CID 58128950
methyl 4-(2-carbamoyl-3-methylbutyl)-2-fluorobenzoate
CID 175124320
(3-methoxy-4-propoxyphenyl)methyl 2-fluorobenzoate
CID 78837283
methyl 4-(2-aminoethylsulfanylmethyl)-2-fluorobenzoate
CID 106698616

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[2-(1-aminoethenyl)phenoxy]ethyl]-2-fluorobenzoate?
The IUPAC name of methyl 4-[2-[2-(1-aminoethenyl)phenoxy]ethyl]-2-fluorobenzoate (CID 70307358) is methyl 4-[2-[2-(1-aminoethenyl)phenoxy]ethyl]-2-fluorobenzoate.
What is the SMILES notation for methyl 4-[2-[2-(1-aminoethenyl)phenoxy]ethyl]-2-fluorobenzoate?
The canonical SMILES for methyl 4-[2-[2-(1-aminoethenyl)phenoxy]ethyl]-2-fluorobenzoate is C=C(N)c1ccccc1OCCc1ccc(C(=O)OC)c(F)c1.
What is the InChIKey of methyl 4-[2-[2-(1-aminoethenyl)phenoxy]ethyl]-2-fluorobenzoate?
The InChIKey is VATALGAINBHTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO3/c1-12(20)14-5-3-4-6-17(14)23-10-9-13-7-8-15(16(19)11-13)18(21)22-2/h3-8,11H,1,9-10,20H2,2H3.
What are the key properties of methyl 4-[2-[2-(1-aminoethenyl)phenoxy]ethyl]-2-fluorobenzoate?
methyl 4-[2-[2-(1-aminoethenyl)phenoxy]ethyl]-2-fluorobenzoate has a molecular weight of 315.34 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[2-(1-aminoethenyl)phenoxy]ethyl]-2-fluorobenzoate is sourced from PubChem (CID 70307358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).