methyl (2R)-2-(8-bromo-1,3-difluorophenanthren-2-yl)-2-hydroxypropanoate

C18H13BrF2O3 — CID 86338357

IUPACmethyl (2R)-2-(8-bromo-1,3-difluorophenanthren-2-yl)-2-hydroxypropanoate
SMILESCOC(=O)[C@](C)(O)c1c(F)cc2c(ccc3c(Br)cccc32)c1F
InChIInChI=1S/C18H13BrF2O3/c1-18(23,17(22)24-2)15-14(20)8-12-9-4-3-5-13(19)10(9)6-7-11(12)16(15)21/h3-8,23H,1-2H3/t18-/m1/s1
InChIKeyPUEMYJMGVOVIMD-GOSISDBHSA-N
MW395.20 g/mol
LogP4.41
Rot. Bonds2

About methyl (2R)-2-(8-bromo-1,3-difluorophenanthren-2-yl)-2-hydroxypropanoate

methyl (2R)-2-(8-bromo-1,3-difluorophenanthren-2-yl)-2-hydroxypropanoate (PubChem CID 86338357) has the molecular formula C18H13BrF2O3 and a molecular weight of 395.20 g/mol. Its IUPAC name is methyl (2R)-2-(8-bromo-1,3-difluorophenanthren-2-yl)-2-hydroxypropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-(8-bromo-1,3-difluorophenanthren-2-yl)-2-hydroxypropanoate
PubChem CID86338357
Molecular FormulaC18H13BrF2O3
Molecular Weight395.20 g/mol
Exact Mass394.00
IUPAC Namemethyl (2R)-2-(8-bromo-1,3-difluorophenanthren-2-yl)-2-hydroxypropanoate
SMILESCOC(=O)[C@](C)(O)c1c(F)cc2c(ccc3c(Br)cccc32)c1F
InChIInChI=1S/C18H13BrF2O3/c1-18(23,17(22)24-2)15-14(20)8-12-9-4-3-5-13(19)10(9)6-7-11(12)16(15)21/h3-8,23H,1-2H3/t18-/m1/s1
InChIKeyPUEMYJMGVOVIMD-GOSISDBHSA-N
XLogP4.41
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.20
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-(1,3-difluorophenanthren-2-yl)-2-fluoropropanoate
CID 86338354
methyl 2,2-bis(2,3-difluorophenyl)-2-hydroxyacetate
CID 22574219
methyl 2-(2-bromophenyl)-2-(3-fluorophenyl)-2-hydroxyacetate
CID 171477875
methyl 2-(2-bromoanilino)-2-(3-fluorophenyl)propanoate
CID 60992984
methyl (2R)-2-hydroxy-2-(3-methylphenyl)propanoate
CID 56926601
methyl 2-(3-bromo-4-fluorophenyl)-2-methylpropanoate
CID 105426665
methyl 2-(3-fluoro-4-methoxyphenyl)-2-hydroxypropanoate
CID 62214650
methyl 3-[2-(2-aminoethyl)-6-bromophenoxy]-2,2-dimethylpropanoate
CID 79619837
methyl 3-(3-bromo-4-fluorophenyl)-2,2-dimethylpropanoate
CID 117275044
methyl (2S)-2-(3-bromophenyl)-2,3,3,3-tetrafluoropropanoate
CID 125050386
methyl 3-(2,6-difluoroanilino)-2-hydroxy-2-methylpropanoate
CID 104643872
methyl 2-(2,4-dichloro-5-fluorophenyl)-2-hydroxypropanoate
CID 62214465

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(8-bromo-1,3-difluorophenanthren-2-yl)-2-hydroxypropanoate?
The IUPAC name of methyl (2R)-2-(8-bromo-1,3-difluorophenanthren-2-yl)-2-hydroxypropanoate (CID 86338357) is methyl (2R)-2-(8-bromo-1,3-difluorophenanthren-2-yl)-2-hydroxypropanoate.
What is the SMILES notation for methyl (2R)-2-(8-bromo-1,3-difluorophenanthren-2-yl)-2-hydroxypropanoate?
The canonical SMILES for methyl (2R)-2-(8-bromo-1,3-difluorophenanthren-2-yl)-2-hydroxypropanoate is COC(=O)[C@](C)(O)c1c(F)cc2c(ccc3c(Br)cccc32)c1F.
What is the InChIKey of methyl (2R)-2-(8-bromo-1,3-difluorophenanthren-2-yl)-2-hydroxypropanoate?
The InChIKey is PUEMYJMGVOVIMD-GOSISDBHSA-N. The full InChI is InChI=1S/C18H13BrF2O3/c1-18(23,17(22)24-2)15-14(20)8-12-9-4-3-5-13(19)10(9)6-7-11(12)16(15)21/h3-8,23H,1-2H3/t18-/m1/s1.
What are the key properties of methyl (2R)-2-(8-bromo-1,3-difluorophenanthren-2-yl)-2-hydroxypropanoate?
methyl (2R)-2-(8-bromo-1,3-difluorophenanthren-2-yl)-2-hydroxypropanoate has a molecular weight of 395.20 g/mol, XLogP of 4.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-(8-bromo-1,3-difluorophenanthren-2-yl)-2-hydroxypropanoate is sourced from PubChem (CID 86338357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).