[2-fluoro-5-(3-methoxy-3-oxoprop-1-enyl)phenyl]methyl 3-(4-fluorophenyl)prop-2-enoate

C20H16F2O4 — CID 123748155

IUPAC[2-fluoro-5-(3-methoxy-3-oxoprop-1-enyl)phenyl]methyl 3-(4-fluorophenyl)prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(F)c(COC(=O)C=Cc2ccc(F)cc2)c1
InChIInChI=1S/C20H16F2O4/c1-25-19(23)10-6-15-4-9-18(22)16(12-15)13-26-20(24)11-5-14-2-7-17(21)8-3-14/h2-12H,13H2,1H3
InChIKeyBAZLOBOXCZWQKC-UHFFFAOYSA-N
MW358.34 g/mol
LogP3.91
Rot. Bonds6

About [2-fluoro-5-(3-methoxy-3-oxoprop-1-enyl)phenyl]methyl 3-(4-fluorophenyl)prop-2-enoate

[2-fluoro-5-(3-methoxy-3-oxoprop-1-enyl)phenyl]methyl 3-(4-fluorophenyl)prop-2-enoate (PubChem CID 123748155) has the molecular formula C20H16F2O4 and a molecular weight of 358.34 g/mol. Its IUPAC name is [2-fluoro-5-(3-methoxy-3-oxoprop-1-enyl)phenyl]methyl 3-(4-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-fluoro-5-(3-methoxy-3-oxoprop-1-enyl)phenyl]methyl 3-(4-fluorophenyl)prop-2-enoate
PubChem CID123748155
Molecular FormulaC20H16F2O4
Molecular Weight358.34 g/mol
Exact Mass358.10
IUPAC Name[2-fluoro-5-(3-methoxy-3-oxoprop-1-enyl)phenyl]methyl 3-(4-fluorophenyl)prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(F)c(COC(=O)C=Cc2ccc(F)cc2)c1
InChIInChI=1S/C20H16F2O4/c1-25-19(23)10-6-15-4-9-18(22)16(12-15)13-26-20(24)11-5-14-2-7-17(21)8-3-14/h2-12H,13H2,1H3
InChIKeyBAZLOBOXCZWQKC-UHFFFAOYSA-N
XLogP3.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.34
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[4-(aminomethyl)-3-fluorophenyl]prop-2-enoate
CID 169478997
ethyl (E)-3-[3-(2-ethoxy-2-oxoethyl)-4-fluorophenyl]prop-2-enoate
CID 135031086
methyl 3-(4-amino-3-fluorophenyl)prop-2-enoate
CID 169478768
methyl 3-[4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoate
CID 131847800
methyl (2Z,4E)-5-(4-fluorophenyl)penta-2,4-dienoate
CID 115024471
methyl (E)-3-(2,5-difluorophenyl)prop-2-enoate
CID 53338930
methyl 3-[4-[(E)-2-(4-fluorophenyl)-3-hydroxyprop-1-enyl]phenyl]prop-2-enoate
CID 68768999
(2-fluorophenyl)methyl (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8664716
(4-fluorophenyl)methyl (E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoate
CID 38816541
(5-fluoro-2-methoxyphenyl)methyl (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 7726363
methyl 3-[4-(3,5-difluorophenyl)phenyl]prop-2-enoate
CID 77236379
(E)-3-[2-fluoro-5-(3-methoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoic acid
CID 169479604

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-5-(3-methoxy-3-oxoprop-1-enyl)phenyl]methyl 3-(4-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-fluoro-5-(3-methoxy-3-oxoprop-1-enyl)phenyl]methyl 3-(4-fluorophenyl)prop-2-enoate (CID 123748155) is [2-fluoro-5-(3-methoxy-3-oxoprop-1-enyl)phenyl]methyl 3-(4-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-fluoro-5-(3-methoxy-3-oxoprop-1-enyl)phenyl]methyl 3-(4-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-fluoro-5-(3-methoxy-3-oxoprop-1-enyl)phenyl]methyl 3-(4-fluorophenyl)prop-2-enoate is COC(=O)C=Cc1ccc(F)c(COC(=O)C=Cc2ccc(F)cc2)c1.
What is the InChIKey of [2-fluoro-5-(3-methoxy-3-oxoprop-1-enyl)phenyl]methyl 3-(4-fluorophenyl)prop-2-enoate?
The InChIKey is BAZLOBOXCZWQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2O4/c1-25-19(23)10-6-15-4-9-18(22)16(12-15)13-26-20(24)11-5-14-2-7-17(21)8-3-14/h2-12H,13H2,1H3.
What are the key properties of [2-fluoro-5-(3-methoxy-3-oxoprop-1-enyl)phenyl]methyl 3-(4-fluorophenyl)prop-2-enoate?
[2-fluoro-5-(3-methoxy-3-oxoprop-1-enyl)phenyl]methyl 3-(4-fluorophenyl)prop-2-enoate has a molecular weight of 358.34 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-5-(3-methoxy-3-oxoprop-1-enyl)phenyl]methyl 3-(4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 123748155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).