3-(3-chloro-4-fluorophenyl)-4-methyl-2H-chromen-6-ol

C16H12ClFO2 — CID 144763197

IUPAC3-(3-chloro-4-fluorophenyl)-4-methyl-2H-chromen-6-ol
SMILESCC1=C(c2ccc(F)c(Cl)c2)COc2ccc(O)cc21
InChIInChI=1S/C16H12ClFO2/c1-9-12-7-11(19)3-5-16(12)20-8-13(9)10-2-4-15(18)14(17)6-10/h2-7,19H,8H2,1H3
InChIKeyLIKGDSOCVCELCE-UHFFFAOYSA-N
MW290.72 g/mol
LogP4.51
Rot. Bonds1

About 3-(3-chloro-4-fluorophenyl)-4-methyl-2H-chromen-6-ol

3-(3-chloro-4-fluorophenyl)-4-methyl-2H-chromen-6-ol (PubChem CID 144763197) has the molecular formula C16H12ClFO2 and a molecular weight of 290.72 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-4-methyl-2H-chromen-6-ol.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-4-methyl-2H-chromen-6-ol
PubChem CID144763197
Molecular FormulaC16H12ClFO2
Molecular Weight290.72 g/mol
Exact Mass290.05
IUPAC Name3-(3-chloro-4-fluorophenyl)-4-methyl-2H-chromen-6-ol
SMILESCC1=C(c2ccc(F)c(Cl)c2)COc2ccc(O)cc21
InChIInChI=1S/C16H12ClFO2/c1-9-12-7-11(19)3-5-16(12)20-8-13(9)10-2-4-15(18)14(17)6-10/h2-7,19H,8H2,1H3
InChIKeyLIKGDSOCVCELCE-UHFFFAOYSA-N
XLogP4.51
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.72
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-4-methyl-2H-chromen-6-ol?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-4-methyl-2H-chromen-6-ol (CID 144763197) is 3-(3-chloro-4-fluorophenyl)-4-methyl-2H-chromen-6-ol.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-4-methyl-2H-chromen-6-ol?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-4-methyl-2H-chromen-6-ol is CC1=C(c2ccc(F)c(Cl)c2)COc2ccc(O)cc21.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-4-methyl-2H-chromen-6-ol?
The InChIKey is LIKGDSOCVCELCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFO2/c1-9-12-7-11(19)3-5-16(12)20-8-13(9)10-2-4-15(18)14(17)6-10/h2-7,19H,8H2,1H3.
What are the key properties of 3-(3-chloro-4-fluorophenyl)-4-methyl-2H-chromen-6-ol?
3-(3-chloro-4-fluorophenyl)-4-methyl-2H-chromen-6-ol has a molecular weight of 290.72 g/mol, XLogP of 4.51, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-4-methyl-2H-chromen-6-ol is sourced from PubChem (CID 144763197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).