methyl (3S)-3-(4-fluorophenyl)-2-methylidenepent-4-enoate

C13H13FO2 — CID 102598500

IUPACmethyl (3S)-3-(4-fluorophenyl)-2-methylidenepent-4-enoate
SMILESC=C[C@H](C(=C)C(=O)OC)c1ccc(F)cc1
InChIInChI=1S/C13H13FO2/c1-4-12(9(2)13(15)16-3)10-5-7-11(14)8-6-10/h4-8,12H,1-2H2,3H3/t12-/m1/s1
InChIKeyJJACGMGBIWOEFK-GFCCVEGCSA-N
MW220.24 g/mol
LogP2.82
Rot. Bonds4

About methyl (3S)-3-(4-fluorophenyl)-2-methylidenepent-4-enoate

methyl (3S)-3-(4-fluorophenyl)-2-methylidenepent-4-enoate (PubChem CID 102598500) has the molecular formula C13H13FO2 and a molecular weight of 220.24 g/mol. Its IUPAC name is methyl (3S)-3-(4-fluorophenyl)-2-methylidenepent-4-enoate.

Molecular Properties

Compound Namemethyl (3S)-3-(4-fluorophenyl)-2-methylidenepent-4-enoate
PubChem CID102598500
Molecular FormulaC13H13FO2
Molecular Weight220.24 g/mol
Exact Mass220.09
IUPAC Namemethyl (3S)-3-(4-fluorophenyl)-2-methylidenepent-4-enoate
SMILESC=C[C@H](C(=C)C(=O)OC)c1ccc(F)cc1
InChIInChI=1S/C13H13FO2/c1-4-12(9(2)13(15)16-3)10-5-7-11(14)8-6-10/h4-8,12H,1-2H2,3H3/t12-/m1/s1
InChIKeyJJACGMGBIWOEFK-GFCCVEGCSA-N
XLogP2.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.24
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 146844756
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methyl 3-(4-fluorophenyl)-2,3-dihydroxypropanoate
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CID 67828382
methyl (3R,4S)-4-benzoyl-2-methylidene-3-phenylhex-5-enoate
CID 71714346
2-methylidene-3-phenylpent-4-enoic acid
CID 10352456
methyl 2-benzhydrylprop-2-enoate
CID 67016942
ethane;methyl 2-phenylbut-3-enoate
CID 177056138
methyl 2-[(R)-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-(4-fluoroanilino)methyl]prop-2-enoate
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CID 41166941

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(4-fluorophenyl)-2-methylidenepent-4-enoate?
The IUPAC name of methyl (3S)-3-(4-fluorophenyl)-2-methylidenepent-4-enoate (CID 102598500) is methyl (3S)-3-(4-fluorophenyl)-2-methylidenepent-4-enoate.
What is the SMILES notation for methyl (3S)-3-(4-fluorophenyl)-2-methylidenepent-4-enoate?
The canonical SMILES for methyl (3S)-3-(4-fluorophenyl)-2-methylidenepent-4-enoate is C=C[C@H](C(=C)C(=O)OC)c1ccc(F)cc1.
What is the InChIKey of methyl (3S)-3-(4-fluorophenyl)-2-methylidenepent-4-enoate?
The InChIKey is JJACGMGBIWOEFK-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H13FO2/c1-4-12(9(2)13(15)16-3)10-5-7-11(14)8-6-10/h4-8,12H,1-2H2,3H3/t12-/m1/s1.
What are the key properties of methyl (3S)-3-(4-fluorophenyl)-2-methylidenepent-4-enoate?
methyl (3S)-3-(4-fluorophenyl)-2-methylidenepent-4-enoate has a molecular weight of 220.24 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(4-fluorophenyl)-2-methylidenepent-4-enoate is sourced from PubChem (CID 102598500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).