methyl 3-[2-(4-fluorophenoxy)-5-(methylamino)phenyl]prop-2-enoate

C17H16FNO3 — CID 123209930

IUPACmethyl 3-[2-(4-fluorophenoxy)-5-(methylamino)phenyl]prop-2-enoate
SMILESCNc1ccc(Oc2ccc(F)cc2)c(C=CC(=O)OC)c1
InChIInChI=1S/C17H16FNO3/c1-19-14-6-9-16(12(11-14)3-10-17(20)21-2)22-15-7-4-13(18)5-8-15/h3-11,19H,1-2H3
InChIKeyQRXPGTCUIDURJL-UHFFFAOYSA-N
MW301.32 g/mol
LogP3.85
Rot. Bonds5

About methyl 3-[2-(4-fluorophenoxy)-5-(methylamino)phenyl]prop-2-enoate

methyl 3-[2-(4-fluorophenoxy)-5-(methylamino)phenyl]prop-2-enoate (PubChem CID 123209930) has the molecular formula C17H16FNO3 and a molecular weight of 301.32 g/mol. Its IUPAC name is methyl 3-[2-(4-fluorophenoxy)-5-(methylamino)phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[2-(4-fluorophenoxy)-5-(methylamino)phenyl]prop-2-enoate
PubChem CID123209930
Molecular FormulaC17H16FNO3
Molecular Weight301.32 g/mol
Exact Mass301.11
IUPAC Namemethyl 3-[2-(4-fluorophenoxy)-5-(methylamino)phenyl]prop-2-enoate
SMILESCNc1ccc(Oc2ccc(F)cc2)c(C=CC(=O)OC)c1
InChIInChI=1S/C17H16FNO3/c1-19-14-6-9-16(12(11-14)3-10-17(20)21-2)22-15-7-4-13(18)5-8-15/h3-11,19H,1-2H3
InChIKeyQRXPGTCUIDURJL-UHFFFAOYSA-N
XLogP3.85
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-[2-[4-(4-methoxyphenoxy)phenoxy]phenyl]prop-2-enoate
CID 73427465
(4-fluorophenyl) (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 8764873
methyl (E)-3-(2,5-difluorophenyl)prop-2-enoate
CID 53338930
(E)-3-[2-(4-fluorophenoxy)phenyl]prop-2-enoic acid
CID 5399136
3-[2-(4-fluorophenoxy)-5-(pyridin-3-ylmethylamino)phenyl]-N-hydroxyprop-2-enamide
CID 123669746
2-[4-fluoro-2-(3-methoxy-3-oxoprop-1-enyl)phenyl]acetic acid
CID 169479353
methyl (E)-3-[2-(diethylcarbamoyloxy)-5-methoxyphenyl]prop-2-enoate
CID 71604823
(E)-3-[2-(4-fluorophenoxy)-5-[methyl(pyridin-3-yl)amino]phenyl]-N-hydroxyprop-2-enamide
CID 71621223
methyl 3-(2-methoxy-5-methylphenyl)prop-2-enoate
CID 54032355
methyl 3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 131865158
methyl 3-[2-(aminomethyl)-5-fluorophenyl]prop-2-enoate
CID 169478976
methyl 3-(2-cyano-4-fluorophenyl)prop-2-enoate
CID 54125963

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(4-fluorophenoxy)-5-(methylamino)phenyl]prop-2-enoate?
The IUPAC name of methyl 3-[2-(4-fluorophenoxy)-5-(methylamino)phenyl]prop-2-enoate (CID 123209930) is methyl 3-[2-(4-fluorophenoxy)-5-(methylamino)phenyl]prop-2-enoate.
What is the SMILES notation for methyl 3-[2-(4-fluorophenoxy)-5-(methylamino)phenyl]prop-2-enoate?
The canonical SMILES for methyl 3-[2-(4-fluorophenoxy)-5-(methylamino)phenyl]prop-2-enoate is CNc1ccc(Oc2ccc(F)cc2)c(C=CC(=O)OC)c1.
What is the InChIKey of methyl 3-[2-(4-fluorophenoxy)-5-(methylamino)phenyl]prop-2-enoate?
The InChIKey is QRXPGTCUIDURJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO3/c1-19-14-6-9-16(12(11-14)3-10-17(20)21-2)22-15-7-4-13(18)5-8-15/h3-11,19H,1-2H3.
What are the key properties of methyl 3-[2-(4-fluorophenoxy)-5-(methylamino)phenyl]prop-2-enoate?
methyl 3-[2-(4-fluorophenoxy)-5-(methylamino)phenyl]prop-2-enoate has a molecular weight of 301.32 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(4-fluorophenoxy)-5-(methylamino)phenyl]prop-2-enoate is sourced from PubChem (CID 123209930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).