methyl 3-[4-[(E)-2-(4-fluorophenyl)-3-hydroxyprop-1-enyl]phenyl]prop-2-enoate

C19H17FO3 — CID 68768999

IUPACmethyl 3-[4-[(E)-2-(4-fluorophenyl)-3-hydroxyprop-1-enyl]phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(/C=C(/CO)c2ccc(F)cc2)cc1
InChIInChI=1S/C19H17FO3/c1-23-19(22)11-6-14-2-4-15(5-3-14)12-17(13-21)16-7-9-18(20)10-8-16/h2-12,21H,13H2,1H3/b11-6?,17-12-
InChIKeyBVPWIWLEZXIGOM-HVCDYFKUSA-N
MW312.34 g/mol
LogP3.54
Rot. Bonds5

About methyl 3-[4-[(E)-2-(4-fluorophenyl)-3-hydroxyprop-1-enyl]phenyl]prop-2-enoate

methyl 3-[4-[(E)-2-(4-fluorophenyl)-3-hydroxyprop-1-enyl]phenyl]prop-2-enoate (PubChem CID 68768999) has the molecular formula C19H17FO3 and a molecular weight of 312.34 g/mol. Its IUPAC name is methyl 3-[4-[(E)-2-(4-fluorophenyl)-3-hydroxyprop-1-enyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[4-[(E)-2-(4-fluorophenyl)-3-hydroxyprop-1-enyl]phenyl]prop-2-enoate
PubChem CID68768999
Molecular FormulaC19H17FO3
Molecular Weight312.34 g/mol
Exact Mass312.12
IUPAC Namemethyl 3-[4-[(E)-2-(4-fluorophenyl)-3-hydroxyprop-1-enyl]phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(/C=C(/CO)c2ccc(F)cc2)cc1
InChIInChI=1S/C19H17FO3/c1-23-19(22)11-6-14-2-4-15(5-3-14)12-17(13-21)16-7-9-18(20)10-8-16/h2-12,21H,13H2,1H3/b11-6?,17-12-
InChIKeyBVPWIWLEZXIGOM-HVCDYFKUSA-N
XLogP3.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(E)-3-(4-fluorophenyl)prop-2-enoyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 11726774
methyl (2Z,4E)-5-(4-fluorophenyl)penta-2,4-dienoate
CID 115024471
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-fluorobenzoate
CID 36827938
[2-fluoro-5-(3-methoxy-3-oxoprop-1-enyl)phenyl]methyl 3-(4-fluorophenyl)prop-2-enoate
CID 123748155
methyl 3-[4-(3,5-difluorophenyl)phenyl]prop-2-enoate
CID 77236379
methyl (E)-3-[4-(2-hydroxyethylamino)phenyl]prop-2-enoate
CID 18943724
methyl 4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]oxy-3-methoxybenzoate
CID 26213210
methyl (E)-3-(4-formylphenyl)prop-2-enoate
CID 11008713
(4-acetylphenyl) 3-(4-fluorophenyl)prop-2-enoate
CID 917641
methyl 3-(4-methylsulfanylphenyl)prop-2-enoate
CID 6624383
methyl (E)-3-[4-[2-[4-[(E)-3-(methylamino)-3-oxoprop-1-enyl]phenyl]-2-oxoacetyl]phenyl]prop-2-enoate
CID 21334858
(4-fluorophenyl) 3-(4-methoxyphenyl)prop-2-enoate
CID 1328070

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(E)-2-(4-fluorophenyl)-3-hydroxyprop-1-enyl]phenyl]prop-2-enoate?
The IUPAC name of methyl 3-[4-[(E)-2-(4-fluorophenyl)-3-hydroxyprop-1-enyl]phenyl]prop-2-enoate (CID 68768999) is methyl 3-[4-[(E)-2-(4-fluorophenyl)-3-hydroxyprop-1-enyl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl 3-[4-[(E)-2-(4-fluorophenyl)-3-hydroxyprop-1-enyl]phenyl]prop-2-enoate?
The canonical SMILES for methyl 3-[4-[(E)-2-(4-fluorophenyl)-3-hydroxyprop-1-enyl]phenyl]prop-2-enoate is COC(=O)C=Cc1ccc(/C=C(/CO)c2ccc(F)cc2)cc1.
What is the InChIKey of methyl 3-[4-[(E)-2-(4-fluorophenyl)-3-hydroxyprop-1-enyl]phenyl]prop-2-enoate?
The InChIKey is BVPWIWLEZXIGOM-HVCDYFKUSA-N. The full InChI is InChI=1S/C19H17FO3/c1-23-19(22)11-6-14-2-4-15(5-3-14)12-17(13-21)16-7-9-18(20)10-8-16/h2-12,21H,13H2,1H3/b11-6?,17-12-.
What are the key properties of methyl 3-[4-[(E)-2-(4-fluorophenyl)-3-hydroxyprop-1-enyl]phenyl]prop-2-enoate?
methyl 3-[4-[(E)-2-(4-fluorophenyl)-3-hydroxyprop-1-enyl]phenyl]prop-2-enoate has a molecular weight of 312.34 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(E)-2-(4-fluorophenyl)-3-hydroxyprop-1-enyl]phenyl]prop-2-enoate is sourced from PubChem (CID 68768999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).