methyl 5-[(E)-3-aminoprop-1-enyl]-3-fluoro-2-methoxybenzoate

C12H14FNO3 — CID 117350271

IUPACmethyl 5-[(E)-3-aminoprop-1-enyl]-3-fluoro-2-methoxybenzoate
SMILESCOC(=O)c1cc(/C=C/CN)cc(F)c1OC
InChIInChI=1S/C12H14FNO3/c1-16-11-9(12(15)17-2)6-8(4-3-5-14)7-10(11)13/h3-4,6-7H,5,14H2,1-2H3/b4-3+
InChIKeyOJYAOEOCOBTSOY-ONEGZZNKSA-N
MW239.25 g/mol
LogP1.59
Rot. Bonds4

About methyl 5-[(E)-3-aminoprop-1-enyl]-3-fluoro-2-methoxybenzoate

methyl 5-[(E)-3-aminoprop-1-enyl]-3-fluoro-2-methoxybenzoate (PubChem CID 117350271) has the molecular formula C12H14FNO3 and a molecular weight of 239.25 g/mol. Its IUPAC name is methyl 5-[(E)-3-aminoprop-1-enyl]-3-fluoro-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 5-[(E)-3-aminoprop-1-enyl]-3-fluoro-2-methoxybenzoate
PubChem CID117350271
Molecular FormulaC12H14FNO3
Molecular Weight239.25 g/mol
Exact Mass239.10
IUPAC Namemethyl 5-[(E)-3-aminoprop-1-enyl]-3-fluoro-2-methoxybenzoate
SMILESCOC(=O)c1cc(/C=C/CN)cc(F)c1OC
InChIInChI=1S/C12H14FNO3/c1-16-11-9(12(15)17-2)6-8(4-3-5-14)7-10(11)13/h3-4,6-7H,5,14H2,1-2H3/b4-3+
InChIKeyOJYAOEOCOBTSOY-ONEGZZNKSA-N
XLogP1.59
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-fluoro-5-(hydroxymethyl)-2-methoxybenzoate
CID 117305103
methyl 5-(cyanomethyl)-3-fluoro-2-methoxybenzoate
CID 117319076
methyl 5-(4-aminobutan-2-yl)-3-fluoro-2-methoxybenzoate
CID 117391059
methyl 4-(3-aminoprop-1-enyl)-2-chlorobenzoate
CID 169464022
N-[4-(3,5-difluoro-4-methoxyphenyl)but-3-enyl]acetamide
CID 170489005
methyl 3-fluoro-2-methoxy-5-(trifluoromethyl)benzoate
CID 164890888
(E)-3-(3,5-difluoro-4-methylphenyl)prop-2-en-1-amine
CID 117279410
2-[(E)-3-aminoprop-1-enyl]-4,6-difluoro-3-methoxyphenol
CID 117306260
methyl 5-[(E)-3-aminoprop-1-enyl]-2,4-dihydroxybenzoate
CID 117319282
methyl 5-[(E)-3-aminoprop-1-enyl]-2,4-dimethylbenzoate
CID 117312655
(E)-3-(3,5-difluoro-4-methoxyphenyl)prop-2-enoic acid
CID 14049929
methyl 2,3-difluoro-5-formylbenzoate
CID 115021891

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(E)-3-aminoprop-1-enyl]-3-fluoro-2-methoxybenzoate?
The IUPAC name of methyl 5-[(E)-3-aminoprop-1-enyl]-3-fluoro-2-methoxybenzoate (CID 117350271) is methyl 5-[(E)-3-aminoprop-1-enyl]-3-fluoro-2-methoxybenzoate.
What is the SMILES notation for methyl 5-[(E)-3-aminoprop-1-enyl]-3-fluoro-2-methoxybenzoate?
The canonical SMILES for methyl 5-[(E)-3-aminoprop-1-enyl]-3-fluoro-2-methoxybenzoate is COC(=O)c1cc(/C=C/CN)cc(F)c1OC.
What is the InChIKey of methyl 5-[(E)-3-aminoprop-1-enyl]-3-fluoro-2-methoxybenzoate?
The InChIKey is OJYAOEOCOBTSOY-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H14FNO3/c1-16-11-9(12(15)17-2)6-8(4-3-5-14)7-10(11)13/h3-4,6-7H,5,14H2,1-2H3/b4-3+.
What are the key properties of methyl 5-[(E)-3-aminoprop-1-enyl]-3-fluoro-2-methoxybenzoate?
methyl 5-[(E)-3-aminoprop-1-enyl]-3-fluoro-2-methoxybenzoate has a molecular weight of 239.25 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(E)-3-aminoprop-1-enyl]-3-fluoro-2-methoxybenzoate is sourced from PubChem (CID 117350271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).