(2-carboxy-1-fluoro-2-phenylethyl)-(cyclohexylidenemethyl)-dihydroxyphosphanium

C16H21FO4P+ — CID 57273098

IUPAC(2-carboxy-1-fluoro-2-phenylethyl)-(cyclohexylidenemethyl)-dihydroxyphosphanium
SMILESO=C(O)C(c1ccccc1)C(F)[P+](O)(O)C=C1CCCCC1
InChIInChI=1S/C16H20FO4P/c17-15(14(16(18)19)13-9-5-2-6-10-13)22(20,21)11-12-7-3-1-4-8-12/h2,5-6,9-11,14-15,20-21H,1,3-4,7-8H2/p+1
InChIKeyMFXSUOMKHOCUSB-UHFFFAOYSA-O
MW327.31 g/mol
LogP3.83
Rot. Bonds5

About (2-carboxy-1-fluoro-2-phenylethyl)-(cyclohexylidenemethyl)-dihydroxyphosphanium

(2-carboxy-1-fluoro-2-phenylethyl)-(cyclohexylidenemethyl)-dihydroxyphosphanium (PubChem CID 57273098) has the molecular formula C16H21FO4P+ and a molecular weight of 327.31 g/mol. Its IUPAC name is (2-carboxy-1-fluoro-2-phenylethyl)-(cyclohexylidenemethyl)-dihydroxyphosphanium.

Molecular Properties

Compound Name(2-carboxy-1-fluoro-2-phenylethyl)-(cyclohexylidenemethyl)-dihydroxyphosphanium
PubChem CID57273098
Molecular FormulaC16H21FO4P+
Molecular Weight327.31 g/mol
Exact Mass327.12
IUPAC Name(2-carboxy-1-fluoro-2-phenylethyl)-(cyclohexylidenemethyl)-dihydroxyphosphanium
SMILESO=C(O)C(c1ccccc1)C(F)[P+](O)(O)C=C1CCCCC1
InChIInChI=1S/C16H20FO4P/c17-15(14(16(18)19)13-9-5-2-6-10-13)22(20,21)11-12-7-3-1-4-8-12/h2,5-6,9-11,14-15,20-21H,1,3-4,7-8H2/p+1
InChIKeyMFXSUOMKHOCUSB-UHFFFAOYSA-O
XLogP3.83
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1-carboxy-1-phenylbutan-2-yl)-dihydroxy-(oxolan-2-ylidenemethyl)phosphanium
CID 56989826
(2R)-3-methyl-2-phenylbutanoic acid
CID 7290444
3,5-dihydroxy-2-phenylhept-6-enoic acid
CID 67778558
cyclopentanecarbaldehyde;2-hydroxy-2-phenylacetic acid
CID 87781655
2,3-diphenylbutanoic acid;oxacyclohexadecan-2-one
CID 174848534
(2S)-2-fluoro-2-phenylacetic acid
CID 7003723
4-(diethylamino)but-2-ynyl 3-cyclohexylidene-2-phenylpropanoate
CID 170568283
methyl (2R,3R,4R)-4-fluoro-5-oxo-2,3-diphenylpentanoate
CID 164670038
2-bromo-3-phenylbutanedioic acid
CID 18967008
4-(diethylamino)but-2-ynyl 3-cyclohexylidene-2-phenylpropanoate;methanol
CID 170568282
2-phenyl-3-sulfanylbutanoic acid
CID 22460484
methyl (2R)-3-cyclohexylidene-2-hydroxypropanoate
CID 124708327

Frequently Asked Questions

What is the IUPAC name of (2-carboxy-1-fluoro-2-phenylethyl)-(cyclohexylidenemethyl)-dihydroxyphosphanium?
The IUPAC name of (2-carboxy-1-fluoro-2-phenylethyl)-(cyclohexylidenemethyl)-dihydroxyphosphanium (CID 57273098) is (2-carboxy-1-fluoro-2-phenylethyl)-(cyclohexylidenemethyl)-dihydroxyphosphanium.
What is the SMILES notation for (2-carboxy-1-fluoro-2-phenylethyl)-(cyclohexylidenemethyl)-dihydroxyphosphanium?
The canonical SMILES for (2-carboxy-1-fluoro-2-phenylethyl)-(cyclohexylidenemethyl)-dihydroxyphosphanium is O=C(O)C(c1ccccc1)C(F)[P+](O)(O)C=C1CCCCC1.
What is the InChIKey of (2-carboxy-1-fluoro-2-phenylethyl)-(cyclohexylidenemethyl)-dihydroxyphosphanium?
The InChIKey is MFXSUOMKHOCUSB-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H20FO4P/c17-15(14(16(18)19)13-9-5-2-6-10-13)22(20,21)11-12-7-3-1-4-8-12/h2,5-6,9-11,14-15,20-21H,1,3-4,7-8H2/p+1.
What are the key properties of (2-carboxy-1-fluoro-2-phenylethyl)-(cyclohexylidenemethyl)-dihydroxyphosphanium?
(2-carboxy-1-fluoro-2-phenylethyl)-(cyclohexylidenemethyl)-dihydroxyphosphanium has a molecular weight of 327.31 g/mol, XLogP of 3.83, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-carboxy-1-fluoro-2-phenylethyl)-(cyclohexylidenemethyl)-dihydroxyphosphanium is sourced from PubChem (CID 57273098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).