methyl (E)-3-(3-fluoro-4-formyl-5-prop-1-en-2-ylphenyl)prop-2-enoate

C14H13FO3 — CID 131979195

IUPACmethyl (E)-3-(3-fluoro-4-formyl-5-prop-1-en-2-ylphenyl)prop-2-enoate
SMILESC=C(C)c1cc(/C=C/C(=O)OC)cc(F)c1C=O
InChIInChI=1S/C14H13FO3/c1-9(2)11-6-10(4-5-14(17)18-3)7-13(15)12(11)8-16/h4-8H,1H2,2-3H3/b5-4+
InChIKeyISVIRXFNFMVVQN-SNAWJCMRSA-N
MW248.25 g/mol
LogP2.86
Rot. Bonds4

About methyl (E)-3-(3-fluoro-4-formyl-5-prop-1-en-2-ylphenyl)prop-2-enoate

methyl (E)-3-(3-fluoro-4-formyl-5-prop-1-en-2-ylphenyl)prop-2-enoate (PubChem CID 131979195) has the molecular formula C14H13FO3 and a molecular weight of 248.25 g/mol. Its IUPAC name is methyl (E)-3-(3-fluoro-4-formyl-5-prop-1-en-2-ylphenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(3-fluoro-4-formyl-5-prop-1-en-2-ylphenyl)prop-2-enoate
PubChem CID131979195
Molecular FormulaC14H13FO3
Molecular Weight248.25 g/mol
Exact Mass248.08
IUPAC Namemethyl (E)-3-(3-fluoro-4-formyl-5-prop-1-en-2-ylphenyl)prop-2-enoate
SMILESC=C(C)c1cc(/C=C/C(=O)OC)cc(F)c1C=O
InChIInChI=1S/C14H13FO3/c1-9(2)11-6-10(4-5-14(17)18-3)7-13(15)12(11)8-16/h4-8H,1H2,2-3H3/b5-4+
InChIKeyISVIRXFNFMVVQN-SNAWJCMRSA-N
XLogP2.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.25
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(4-chloro-3,5-difluorophenyl)prop-2-enoate
CID 169478853
methyl 3-(3-fluoro-5-formyl-4-hydroxyphenyl)prop-2-enoate
CID 169479167
methyl (E)-3-[3,5-bis[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 11823692
methyl 3-(4-amino-3-fluorophenyl)prop-2-enoate
CID 169478768
methyl (E)-3-(2,4,6-trifluorophenyl)prop-2-enoate
CID 102052525
[2,6-difluoro-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-hydroxymethanesulfonate
CID 140660878
methyl 3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 131865158
methyl 3-(4-chloro-2,6-difluorophenyl)prop-2-enoate
CID 169479857
(E)-3-[2-fluoro-5-(3-methoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoic acid
CID 169479604
methyl 3-[4-(aminomethyl)-3-fluorophenyl]prop-2-enoate
CID 169478997
methyl (E)-3-(2,3,5,6-tetrafluorophenyl)prop-2-enoate
CID 50905551
methyl 3-(2,3,5,6-tetrafluorophenyl)prop-2-enoate
CID 75578261

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(3-fluoro-4-formyl-5-prop-1-en-2-ylphenyl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(3-fluoro-4-formyl-5-prop-1-en-2-ylphenyl)prop-2-enoate (CID 131979195) is methyl (E)-3-(3-fluoro-4-formyl-5-prop-1-en-2-ylphenyl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(3-fluoro-4-formyl-5-prop-1-en-2-ylphenyl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(3-fluoro-4-formyl-5-prop-1-en-2-ylphenyl)prop-2-enoate is C=C(C)c1cc(/C=C/C(=O)OC)cc(F)c1C=O.
What is the InChIKey of methyl (E)-3-(3-fluoro-4-formyl-5-prop-1-en-2-ylphenyl)prop-2-enoate?
The InChIKey is ISVIRXFNFMVVQN-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H13FO3/c1-9(2)11-6-10(4-5-14(17)18-3)7-13(15)12(11)8-16/h4-8H,1H2,2-3H3/b5-4+.
What are the key properties of methyl (E)-3-(3-fluoro-4-formyl-5-prop-1-en-2-ylphenyl)prop-2-enoate?
methyl (E)-3-(3-fluoro-4-formyl-5-prop-1-en-2-ylphenyl)prop-2-enoate has a molecular weight of 248.25 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(3-fluoro-4-formyl-5-prop-1-en-2-ylphenyl)prop-2-enoate is sourced from PubChem (CID 131979195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).