methyl 2-[(4-fluorophenyl)methoxy]-5-(3-oxoprop-1-enyl)benzoate

C18H15FO4 — CID 123968385

IUPACmethyl 2-[(4-fluorophenyl)methoxy]-5-(3-oxoprop-1-enyl)benzoate
SMILESCOC(=O)c1cc(C=CC=O)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C18H15FO4/c1-22-18(21)16-11-13(3-2-10-20)6-9-17(16)23-12-14-4-7-15(19)8-5-14/h2-11H,12H2,1H3
InChIKeyPNTPCBDWWGRHFC-UHFFFAOYSA-N
MW314.31 g/mol
LogP3.40
Rot. Bonds6

About methyl 2-[(4-fluorophenyl)methoxy]-5-(3-oxoprop-1-enyl)benzoate

methyl 2-[(4-fluorophenyl)methoxy]-5-(3-oxoprop-1-enyl)benzoate (PubChem CID 123968385) has the molecular formula C18H15FO4 and a molecular weight of 314.31 g/mol. Its IUPAC name is methyl 2-[(4-fluorophenyl)methoxy]-5-(3-oxoprop-1-enyl)benzoate.

Molecular Properties

Compound Namemethyl 2-[(4-fluorophenyl)methoxy]-5-(3-oxoprop-1-enyl)benzoate
PubChem CID123968385
Molecular FormulaC18H15FO4
Molecular Weight314.31 g/mol
Exact Mass314.10
IUPAC Namemethyl 2-[(4-fluorophenyl)methoxy]-5-(3-oxoprop-1-enyl)benzoate
SMILESCOC(=O)c1cc(C=CC=O)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C18H15FO4/c1-22-18(21)16-11-13(3-2-10-20)6-9-17(16)23-12-14-4-7-15(19)8-5-14/h2-11H,12H2,1H3
InChIKeyPNTPCBDWWGRHFC-UHFFFAOYSA-N
XLogP3.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-[(4-fluorophenyl)methoxy]-5-iodobenzoate
CID 67106887
methyl 2-[[4-[(2-methoxycarbonylphenoxy)methyl]phenyl]methoxy]benzoate
CID 14323673
1-[2-[(4-ethylphenyl)methoxy]-5-fluorophenyl]ethanone
CID 78992368
methyl 4-fluoro-3-[(4-fluorophenyl)methoxy]benzoate
CID 86725638
methyl 4-[(2,4-difluorophenoxy)methyl]-2-fluorobenzoate
CID 103749651
methyl 2-[[4-[(2-acetylphenoxy)methyl]phenyl]methoxy]benzoate
CID 59575964
(Z)-3-[3-amino-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 82152628
methyl 2-[(3,4-difluorophenyl)methoxy]-5-iodobenzoate
CID 72698508
3-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 900841
(Z)-3-[3-amino-4-[(4-fluorophenyl)methoxy]phenyl]-N,N-dimethylprop-2-enamide
CID 94760146
3-[4-(methoxymethyl)phenyl]prop-2-enal
CID 79330682
methyl 5-amino-2-[(4-chlorophenyl)methoxy]benzoate
CID 65126151

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-fluorophenyl)methoxy]-5-(3-oxoprop-1-enyl)benzoate?
The IUPAC name of methyl 2-[(4-fluorophenyl)methoxy]-5-(3-oxoprop-1-enyl)benzoate (CID 123968385) is methyl 2-[(4-fluorophenyl)methoxy]-5-(3-oxoprop-1-enyl)benzoate.
What is the SMILES notation for methyl 2-[(4-fluorophenyl)methoxy]-5-(3-oxoprop-1-enyl)benzoate?
The canonical SMILES for methyl 2-[(4-fluorophenyl)methoxy]-5-(3-oxoprop-1-enyl)benzoate is COC(=O)c1cc(C=CC=O)ccc1OCc1ccc(F)cc1.
What is the InChIKey of methyl 2-[(4-fluorophenyl)methoxy]-5-(3-oxoprop-1-enyl)benzoate?
The InChIKey is PNTPCBDWWGRHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FO4/c1-22-18(21)16-11-13(3-2-10-20)6-9-17(16)23-12-14-4-7-15(19)8-5-14/h2-11H,12H2,1H3.
What are the key properties of methyl 2-[(4-fluorophenyl)methoxy]-5-(3-oxoprop-1-enyl)benzoate?
methyl 2-[(4-fluorophenyl)methoxy]-5-(3-oxoprop-1-enyl)benzoate has a molecular weight of 314.31 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-fluorophenyl)methoxy]-5-(3-oxoprop-1-enyl)benzoate is sourced from PubChem (CID 123968385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).