2-[(2R,4R)-7-chloro-6-fluoro-4-hydroxy-2-methyl-2,3-dihydrochromen-4-yl]acetic acid

C12H12ClFO4 — CID 10221192

IUPAC2-[(2R,4R)-7-chloro-6-fluoro-4-hydroxy-2-methyl-2,3-dihydrochromen-4-yl]acetic acid
SMILESC[C@@H]1C[C@@](O)(CC(=O)O)c2cc(F)c(Cl)cc2O1
InChIInChI=1S/C12H12ClFO4/c1-6-4-12(17,5-11(15)16)7-2-9(14)8(13)3-10(7)18-6/h2-3,6,17H,4-5H2,1H3,(H,15,16)/t6-,12-/m1/s1
InChIKeyBRXHBAFNICPNFH-SREIQFSDSA-N
MW274.68 g/mol
LogP2.31
Rot. Bonds2

About 2-[(2R,4R)-7-chloro-6-fluoro-4-hydroxy-2-methyl-2,3-dihydrochromen-4-yl]acetic acid

2-[(2R,4R)-7-chloro-6-fluoro-4-hydroxy-2-methyl-2,3-dihydrochromen-4-yl]acetic acid (PubChem CID 10221192) has the molecular formula C12H12ClFO4 and a molecular weight of 274.68 g/mol. Its IUPAC name is 2-[(2R,4R)-7-chloro-6-fluoro-4-hydroxy-2-methyl-2,3-dihydrochromen-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,4R)-7-chloro-6-fluoro-4-hydroxy-2-methyl-2,3-dihydrochromen-4-yl]acetic acid
PubChem CID10221192
Molecular FormulaC12H12ClFO4
Molecular Weight274.68 g/mol
Exact Mass274.04
IUPAC Name2-[(2R,4R)-7-chloro-6-fluoro-4-hydroxy-2-methyl-2,3-dihydrochromen-4-yl]acetic acid
SMILESC[C@@H]1C[C@@](O)(CC(=O)O)c2cc(F)c(Cl)cc2O1
InChIInChI=1S/C12H12ClFO4/c1-6-4-12(17,5-11(15)16)7-2-9(14)8(13)3-10(7)18-6/h2-3,6,17H,4-5H2,1H3,(H,15,16)/t6-,12-/m1/s1
InChIKeyBRXHBAFNICPNFH-SREIQFSDSA-N
XLogP2.31
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.68
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4R)-7-chloro-6-fluoro-4-hydroxy-2-methyl-2,3-dihydrochromen-4-yl]acetic acid?
The IUPAC name of 2-[(2R,4R)-7-chloro-6-fluoro-4-hydroxy-2-methyl-2,3-dihydrochromen-4-yl]acetic acid (CID 10221192) is 2-[(2R,4R)-7-chloro-6-fluoro-4-hydroxy-2-methyl-2,3-dihydrochromen-4-yl]acetic acid.
What is the SMILES notation for 2-[(2R,4R)-7-chloro-6-fluoro-4-hydroxy-2-methyl-2,3-dihydrochromen-4-yl]acetic acid?
The canonical SMILES for 2-[(2R,4R)-7-chloro-6-fluoro-4-hydroxy-2-methyl-2,3-dihydrochromen-4-yl]acetic acid is C[C@@H]1C[C@@](O)(CC(=O)O)c2cc(F)c(Cl)cc2O1.
What is the InChIKey of 2-[(2R,4R)-7-chloro-6-fluoro-4-hydroxy-2-methyl-2,3-dihydrochromen-4-yl]acetic acid?
The InChIKey is BRXHBAFNICPNFH-SREIQFSDSA-N. The full InChI is InChI=1S/C12H12ClFO4/c1-6-4-12(17,5-11(15)16)7-2-9(14)8(13)3-10(7)18-6/h2-3,6,17H,4-5H2,1H3,(H,15,16)/t6-,12-/m1/s1.
What are the key properties of 2-[(2R,4R)-7-chloro-6-fluoro-4-hydroxy-2-methyl-2,3-dihydrochromen-4-yl]acetic acid?
2-[(2R,4R)-7-chloro-6-fluoro-4-hydroxy-2-methyl-2,3-dihydrochromen-4-yl]acetic acid has a molecular weight of 274.68 g/mol, XLogP of 2.31, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4R)-7-chloro-6-fluoro-4-hydroxy-2-methyl-2,3-dihydrochromen-4-yl]acetic acid is sourced from PubChem (CID 10221192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).