2-[5-[2-[[5-fluoro-2-(3-methoxy-3-oxoprop-1-enyl)phenyl]methyl]-1-methylcyclopropyl]oxolan-2-yl]acetic acid

C21H25FO5 — CID 123946646

IUPAC2-[5-[2-[[5-fluoro-2-(3-methoxy-3-oxoprop-1-enyl)phenyl]methyl]-1-methylcyclopropyl]oxolan-2-yl]acetic acid
SMILESCOC(=O)C=Cc1ccc(F)cc1CC1CC1(C)C1CCC(CC(=O)O)O1
InChIInChI=1S/C21H25FO5/c1-21(18-7-6-17(27-18)11-19(23)24)12-15(21)9-14-10-16(22)5-3-13(14)4-8-20(25)26-2/h3-5,8,10,15,17-18H,6-7,9,11-12H2,1-2H3,(H,23,24)
InChIKeyMFANDOCMZYZVCE-UHFFFAOYSA-N
MW376.42 g/mol
LogP3.60
Rot. Bonds7

About 2-[5-[2-[[5-fluoro-2-(3-methoxy-3-oxoprop-1-enyl)phenyl]methyl]-1-methylcyclopropyl]oxolan-2-yl]acetic acid

2-[5-[2-[[5-fluoro-2-(3-methoxy-3-oxoprop-1-enyl)phenyl]methyl]-1-methylcyclopropyl]oxolan-2-yl]acetic acid (PubChem CID 123946646) has the molecular formula C21H25FO5 and a molecular weight of 376.42 g/mol. Its IUPAC name is 2-[5-[2-[[5-fluoro-2-(3-methoxy-3-oxoprop-1-enyl)phenyl]methyl]-1-methylcyclopropyl]oxolan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[2-[[5-fluoro-2-(3-methoxy-3-oxoprop-1-enyl)phenyl]methyl]-1-methylcyclopropyl]oxolan-2-yl]acetic acid
PubChem CID123946646
Molecular FormulaC21H25FO5
Molecular Weight376.42 g/mol
Exact Mass376.17
IUPAC Name2-[5-[2-[[5-fluoro-2-(3-methoxy-3-oxoprop-1-enyl)phenyl]methyl]-1-methylcyclopropyl]oxolan-2-yl]acetic acid
SMILESCOC(=O)C=Cc1ccc(F)cc1CC1CC1(C)C1CCC(CC(=O)O)O1
InChIInChI=1S/C21H25FO5/c1-21(18-7-6-17(27-18)11-19(23)24)12-15(21)9-14-10-16(22)5-3-13(14)4-8-20(25)26-2/h3-5,8,10,15,17-18H,6-7,9,11-12H2,1-2H3,(H,23,24)
InChIKeyMFANDOCMZYZVCE-UHFFFAOYSA-N
XLogP3.60
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-fluoro-2-(3-methoxy-3-oxoprop-1-enyl)phenyl]acetic acid
CID 169479353
methyl (E)-3-(2,5-difluorophenyl)prop-2-enoate
CID 53338930
methyl 3-[2-(aminomethyl)-5-fluorophenyl]prop-2-enoate
CID 169478976
methyl (E)-3-[4-fluoro-2-[[3-[[3-hydroxy-1-(octylamino)-1-oxopropan-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]prop-2-enoate
CID 89306492
methyl 3-(2-cyano-4-fluorophenyl)prop-2-enoate
CID 54125963
methyl (E)-3-[4-fluoro-2-[(3S)-5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-3-yl]phenyl]prop-2-enoate
CID 68633959
methyl (E)-3-[4-fluoro-2-[(1S)-5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-3-yl]phenyl]prop-2-enoate
CID 87169523
2-[2-(3-amino-3-oxoprop-1-enyl)-5-fluorophenyl]acetic acid
CID 169482218
methyl 3-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate
CID 156757982
methyl 3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 131865158
methyl (E)-3-[2-[[3-[4-cyclohexylbutylcarbamoyl(2-hydroxyethyl)carbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-4-fluorophenyl]prop-2-enoate
CID 89239516
(E)-3-(4-fluoro-2-propylphenyl)prop-2-enoic acid
CID 66856961

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[[5-fluoro-2-(3-methoxy-3-oxoprop-1-enyl)phenyl]methyl]-1-methylcyclopropyl]oxolan-2-yl]acetic acid?
The IUPAC name of 2-[5-[2-[[5-fluoro-2-(3-methoxy-3-oxoprop-1-enyl)phenyl]methyl]-1-methylcyclopropyl]oxolan-2-yl]acetic acid (CID 123946646) is 2-[5-[2-[[5-fluoro-2-(3-methoxy-3-oxoprop-1-enyl)phenyl]methyl]-1-methylcyclopropyl]oxolan-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[2-[[5-fluoro-2-(3-methoxy-3-oxoprop-1-enyl)phenyl]methyl]-1-methylcyclopropyl]oxolan-2-yl]acetic acid?
The canonical SMILES for 2-[5-[2-[[5-fluoro-2-(3-methoxy-3-oxoprop-1-enyl)phenyl]methyl]-1-methylcyclopropyl]oxolan-2-yl]acetic acid is COC(=O)C=Cc1ccc(F)cc1CC1CC1(C)C1CCC(CC(=O)O)O1.
What is the InChIKey of 2-[5-[2-[[5-fluoro-2-(3-methoxy-3-oxoprop-1-enyl)phenyl]methyl]-1-methylcyclopropyl]oxolan-2-yl]acetic acid?
The InChIKey is MFANDOCMZYZVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FO5/c1-21(18-7-6-17(27-18)11-19(23)24)12-15(21)9-14-10-16(22)5-3-13(14)4-8-20(25)26-2/h3-5,8,10,15,17-18H,6-7,9,11-12H2,1-2H3,(H,23,24).
What are the key properties of 2-[5-[2-[[5-fluoro-2-(3-methoxy-3-oxoprop-1-enyl)phenyl]methyl]-1-methylcyclopropyl]oxolan-2-yl]acetic acid?
2-[5-[2-[[5-fluoro-2-(3-methoxy-3-oxoprop-1-enyl)phenyl]methyl]-1-methylcyclopropyl]oxolan-2-yl]acetic acid has a molecular weight of 376.42 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-[[5-fluoro-2-(3-methoxy-3-oxoprop-1-enyl)phenyl]methyl]-1-methylcyclopropyl]oxolan-2-yl]acetic acid is sourced from PubChem (CID 123946646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).