methyl (E)-3-(4-fluoro-3-phenoxyphenyl)prop-2-enoate

C16H13FO3 — CID 19849257

IUPACmethyl (E)-3-(4-fluoro-3-phenoxyphenyl)prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(F)c(Oc2ccccc2)c1
InChIInChI=1S/C16H13FO3/c1-19-16(18)10-8-12-7-9-14(17)15(11-12)20-13-5-3-2-4-6-13/h2-11H,1H3/b10-8+
InChIKeyYMQSVDBVFMGUKF-CSKARUKUSA-N
MW272.28 g/mol
LogP3.80
Rot. Bonds4

About methyl (E)-3-(4-fluoro-3-phenoxyphenyl)prop-2-enoate

methyl (E)-3-(4-fluoro-3-phenoxyphenyl)prop-2-enoate (PubChem CID 19849257) has the molecular formula C16H13FO3 and a molecular weight of 272.28 g/mol. Its IUPAC name is methyl (E)-3-(4-fluoro-3-phenoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(4-fluoro-3-phenoxyphenyl)prop-2-enoate
PubChem CID19849257
Molecular FormulaC16H13FO3
Molecular Weight272.28 g/mol
Exact Mass272.08
IUPAC Namemethyl (E)-3-(4-fluoro-3-phenoxyphenyl)prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(F)c(Oc2ccccc2)c1
InChIInChI=1S/C16H13FO3/c1-19-16(18)10-8-12-7-9-14(17)15(11-12)20-13-5-3-2-4-6-13/h2-11H,1H3/b10-8+
InChIKeyYMQSVDBVFMGUKF-CSKARUKUSA-N
XLogP3.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-[4-(methanesulfonamido)-3-phenoxyphenyl]prop-2-enoate
CID 102048932
methyl (E)-3-(3-phenoxyphenyl)prop-2-enoate
CID 10422431
3-(3-methoxy-4-phenoxyphenyl)prop-2-enoic acid
CID 172757581
(E)-3-[2-fluoro-5-(3-methoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoic acid
CID 169479604
1-fluoro-4-(2-methylsulfinylprop-1-enyl)-2-phenoxybenzene
CID 54021314
methyl 3-[4-(2-phenylethenyl)phenyl]prop-2-enoate
CID 622059
methyl (E)-3-anthracen-2-ylprop-2-enoate
CID 87861616
4-fluoro-3-(4-phenoxyphenoxy)benzaldehyde
CID 13368776
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate
CID 36828005
methyl 3-(4-amino-3-fluorophenyl)prop-2-enoate
CID 169478768
methyl 3-[4-(3-methylphenoxy)phenyl]prop-2-enoate
CID 123957503
ethyl 3-[3-(2-fluorophenoxy)phenyl]prop-2-enoate
CID 67788155

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(4-fluoro-3-phenoxyphenyl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(4-fluoro-3-phenoxyphenyl)prop-2-enoate (CID 19849257) is methyl (E)-3-(4-fluoro-3-phenoxyphenyl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(4-fluoro-3-phenoxyphenyl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(4-fluoro-3-phenoxyphenyl)prop-2-enoate is COC(=O)/C=C/c1ccc(F)c(Oc2ccccc2)c1.
What is the InChIKey of methyl (E)-3-(4-fluoro-3-phenoxyphenyl)prop-2-enoate?
The InChIKey is YMQSVDBVFMGUKF-CSKARUKUSA-N. The full InChI is InChI=1S/C16H13FO3/c1-19-16(18)10-8-12-7-9-14(17)15(11-12)20-13-5-3-2-4-6-13/h2-11H,1H3/b10-8+.
What are the key properties of methyl (E)-3-(4-fluoro-3-phenoxyphenyl)prop-2-enoate?
methyl (E)-3-(4-fluoro-3-phenoxyphenyl)prop-2-enoate has a molecular weight of 272.28 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(4-fluoro-3-phenoxyphenyl)prop-2-enoate is sourced from PubChem (CID 19849257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).