methyl (Z)-3-(3-fluoro-5-propan-2-ylphenyl)prop-2-enoate

C13H15FO2 — CID 171723562

IUPACmethyl (Z)-3-(3-fluoro-5-propan-2-ylphenyl)prop-2-enoate
SMILESCOC(=O)/C=C\c1cc(F)cc(C(C)C)c1
InChIInChI=1S/C13H15FO2/c1-9(2)11-6-10(7-12(14)8-11)4-5-13(15)16-3/h4-9H,1-3H3/b5-4-
InChIKeyDUMFZXLQNUIUON-PLNGDYQASA-N
MW222.26 g/mol
LogP3.14
Rot. Bonds3

About methyl (Z)-3-(3-fluoro-5-propan-2-ylphenyl)prop-2-enoate

methyl (Z)-3-(3-fluoro-5-propan-2-ylphenyl)prop-2-enoate (PubChem CID 171723562) has the molecular formula C13H15FO2 and a molecular weight of 222.26 g/mol. Its IUPAC name is methyl (Z)-3-(3-fluoro-5-propan-2-ylphenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-(3-fluoro-5-propan-2-ylphenyl)prop-2-enoate
PubChem CID171723562
Molecular FormulaC13H15FO2
Molecular Weight222.26 g/mol
Exact Mass222.11
IUPAC Namemethyl (Z)-3-(3-fluoro-5-propan-2-ylphenyl)prop-2-enoate
SMILESCOC(=O)/C=C\c1cc(F)cc(C(C)C)c1
InChIInChI=1S/C13H15FO2/c1-9(2)11-6-10(7-12(14)8-11)4-5-13(15)16-3/h4-9H,1-3H3/b5-4-
InChIKeyDUMFZXLQNUIUON-PLNGDYQASA-N
XLogP3.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-[3,5-di(propan-2-yl)phenyl]prop-2-enoate
CID 58782830
methyl (E)-3-[3-(bromoamino)-5-fluorophenyl]prop-2-enoate
CID 129120743
methyl (E)-3-[3,5-bis[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 11823692
methyl 3-(4-chloro-3,5-difluorophenyl)prop-2-enoate
CID 169478853
methyl 3-[4-(3,5-difluorophenyl)phenyl]prop-2-enoate
CID 77236379
methyl (E)-3-(2,4,6-trifluorophenyl)prop-2-enoate
CID 102052525
methyl 3-fluoro-5-propan-2-ylbenzoate
CID 103186417
methyl 3-(3,4,5-trichlorophenyl)prop-2-enoate
CID 169478850
[2,6-difluoro-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-hydroxymethanesulfonate
CID 140660878
methyl 3-(3-fluoro-5-formyl-4-hydroxyphenyl)prop-2-enoate
CID 169479167
methyl (E)-3-[3-[1-(4-bromophenyl)ethyl-(cyclohexanecarbonyl)amino]-5-fluorophenyl]prop-2-enoate
CID 126668257
methyl 3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 131865158

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-(3-fluoro-5-propan-2-ylphenyl)prop-2-enoate?
The IUPAC name of methyl (Z)-3-(3-fluoro-5-propan-2-ylphenyl)prop-2-enoate (CID 171723562) is methyl (Z)-3-(3-fluoro-5-propan-2-ylphenyl)prop-2-enoate.
What is the SMILES notation for methyl (Z)-3-(3-fluoro-5-propan-2-ylphenyl)prop-2-enoate?
The canonical SMILES for methyl (Z)-3-(3-fluoro-5-propan-2-ylphenyl)prop-2-enoate is COC(=O)/C=C\c1cc(F)cc(C(C)C)c1.
What is the InChIKey of methyl (Z)-3-(3-fluoro-5-propan-2-ylphenyl)prop-2-enoate?
The InChIKey is DUMFZXLQNUIUON-PLNGDYQASA-N. The full InChI is InChI=1S/C13H15FO2/c1-9(2)11-6-10(7-12(14)8-11)4-5-13(15)16-3/h4-9H,1-3H3/b5-4-.
What are the key properties of methyl (Z)-3-(3-fluoro-5-propan-2-ylphenyl)prop-2-enoate?
methyl (Z)-3-(3-fluoro-5-propan-2-ylphenyl)prop-2-enoate has a molecular weight of 222.26 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-(3-fluoro-5-propan-2-ylphenyl)prop-2-enoate is sourced from PubChem (CID 171723562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).