ethyl (Z)-3-(3-fluorophenyl)-3-methoxyprop-2-enoate

C12H13FO3 — CID 122235883

IUPACethyl (Z)-3-(3-fluorophenyl)-3-methoxyprop-2-enoate
SMILESCCOC(=O)/C=C(\OC)c1cccc(F)c1
InChIInChI=1S/C12H13FO3/c1-3-16-12(14)8-11(15-2)9-5-4-6-10(13)7-9/h4-8H,3H2,1-2H3/b11-8-
InChIKeyMSNHAVOTXHSASZ-FLIBITNWSA-N
MW224.23 g/mol
LogP2.38
Rot. Bonds4

About ethyl (Z)-3-(3-fluorophenyl)-3-methoxyprop-2-enoate

ethyl (Z)-3-(3-fluorophenyl)-3-methoxyprop-2-enoate (PubChem CID 122235883) has the molecular formula C12H13FO3 and a molecular weight of 224.23 g/mol. Its IUPAC name is ethyl (Z)-3-(3-fluorophenyl)-3-methoxyprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(3-fluorophenyl)-3-methoxyprop-2-enoate
PubChem CID122235883
Molecular FormulaC12H13FO3
Molecular Weight224.23 g/mol
Exact Mass224.08
IUPAC Nameethyl (Z)-3-(3-fluorophenyl)-3-methoxyprop-2-enoate
SMILESCCOC(=O)/C=C(\OC)c1cccc(F)c1
InChIInChI=1S/C12H13FO3/c1-3-16-12(14)8-11(15-2)9-5-4-6-10(13)7-9/h4-8H,3H2,1-2H3/b11-8-
InChIKeyMSNHAVOTXHSASZ-FLIBITNWSA-N
XLogP2.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.23
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-methoxy-3-phenylprop-2-enoate
CID 68584261
methyl 3-fluorobenzoate
CID 521184
methyl (Z)-3-(3-fluorophenyl)-3-hydroxyprop-2-enoate
CID 82017646
[(Z)-(1-amino-2-ethoxy-2-oxoethylidene)amino] 3-fluorobenzoate
CID 178138720
5-ethoxy-5-oxo-3-phenylpent-3-enoic acid
CID 70049412
methyl 3-(3-ethoxy-3-oxoprop-1-enyl)benzoate
CID 54092134
ethyl 4-[(E)-2-(3-fluorophenyl)ethenyl]benzoate
CID 138543086
diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 3-(methylamino)-3-phenylprop-2-enoate
CID 58005139
methyl 2-amino-3-(3-fluorophenyl)-3-oxopropanoate
CID 102028983
ethyl 3-(3-cyanophenyl)but-2-enoate
CID 54537836
heptadecyl 3-fluorobenzoate
CID 588123

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-(3-fluorophenyl)-3-methoxyprop-2-enoate?
The IUPAC name of ethyl (Z)-3-(3-fluorophenyl)-3-methoxyprop-2-enoate (CID 122235883) is ethyl (Z)-3-(3-fluorophenyl)-3-methoxyprop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(3-fluorophenyl)-3-methoxyprop-2-enoate?
The canonical SMILES for ethyl (Z)-3-(3-fluorophenyl)-3-methoxyprop-2-enoate is CCOC(=O)/C=C(\OC)c1cccc(F)c1.
What is the InChIKey of ethyl (Z)-3-(3-fluorophenyl)-3-methoxyprop-2-enoate?
The InChIKey is MSNHAVOTXHSASZ-FLIBITNWSA-N. The full InChI is InChI=1S/C12H13FO3/c1-3-16-12(14)8-11(15-2)9-5-4-6-10(13)7-9/h4-8H,3H2,1-2H3/b11-8-.
What are the key properties of ethyl (Z)-3-(3-fluorophenyl)-3-methoxyprop-2-enoate?
ethyl (Z)-3-(3-fluorophenyl)-3-methoxyprop-2-enoate has a molecular weight of 224.23 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(3-fluorophenyl)-3-methoxyprop-2-enoate is sourced from PubChem (CID 122235883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).