4-[(2-chloro-4-fluorophenoxy)methyl]-7-hydroxychromen-2-one

C16H10ClFO4 — CID 8512465

IUPAC4-[(2-chloro-4-fluorophenoxy)methyl]-7-hydroxychromen-2-one
SMILESO=c1cc(COc2ccc(F)cc2Cl)c2ccc(O)cc2o1
InChIInChI=1S/C16H10ClFO4/c17-13-6-10(18)1-4-14(13)21-8-9-5-16(20)22-15-7-11(19)2-3-12(9)15/h1-7,19H,8H2
InChIKeyKJKUMXBJCWOAIF-UHFFFAOYSA-N
MW320.70 g/mol
LogP3.87
Rot. Bonds3

About 4-[(2-chloro-4-fluorophenoxy)methyl]-7-hydroxychromen-2-one

4-[(2-chloro-4-fluorophenoxy)methyl]-7-hydroxychromen-2-one (PubChem CID 8512465) has the molecular formula C16H10ClFO4 and a molecular weight of 320.70 g/mol. Its IUPAC name is 4-[(2-chloro-4-fluorophenoxy)methyl]-7-hydroxychromen-2-one.

Molecular Properties

Compound Name4-[(2-chloro-4-fluorophenoxy)methyl]-7-hydroxychromen-2-one
PubChem CID8512465
Molecular FormulaC16H10ClFO4
Molecular Weight320.70 g/mol
Exact Mass320.03
IUPAC Name4-[(2-chloro-4-fluorophenoxy)methyl]-7-hydroxychromen-2-one
SMILESO=c1cc(COc2ccc(F)cc2Cl)c2ccc(O)cc2o1
InChIInChI=1S/C16H10ClFO4/c17-13-6-10(18)1-4-14(13)21-8-9-5-16(20)22-15-7-11(19)2-3-12(9)15/h1-7,19H,8H2
InChIKeyKJKUMXBJCWOAIF-UHFFFAOYSA-N
XLogP3.87
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.70
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(5-fluoro-2-nitrophenoxy)methyl]-7-hydroxychromen-2-one
CID 8520562
4-[(4-bromo-2-chlorophenoxy)methyl]-7-methylchromen-2-one
CID 3390826
4-[(2-chlorophenoxy)methyl]-7-ethylchromen-2-one
CID 7815926
7-[(2-chloro-4-fluorophenyl)methoxy]-4-propylchromen-2-one
CID 886164
(7-fluoro-2-oxochromen-4-yl)methyl acetate
CID 75366699
(7-hydroxy-2-oxochromen-4-yl)methyl 5-bromo-2-chlorobenzoate
CID 139011407
4-(bromomethyl)-7-hydroxychromen-2-one
CID 5465897
(7-hydroxy-2-oxochromen-4-yl)methyl 2-(2,4-dichlorophenyl)acetate
CID 7951138
7-bromo-4-[(2-bromophenoxy)methyl]chromen-2-one
CID 16518107
4-[(2,4-dichlorophenoxy)methyl]-7-hydroxy-8-methylchromen-2-one
CID 18291345
methyl 2-(7-hydroxy-2-oxochromen-4-yl)acetate
CID 5395514
6,7-dimethyl-4-[(2,4,5-trichlorophenoxy)methyl]chromen-2-one
CID 7832785

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-4-fluorophenoxy)methyl]-7-hydroxychromen-2-one?
The IUPAC name of 4-[(2-chloro-4-fluorophenoxy)methyl]-7-hydroxychromen-2-one (CID 8512465) is 4-[(2-chloro-4-fluorophenoxy)methyl]-7-hydroxychromen-2-one.
What is the SMILES notation for 4-[(2-chloro-4-fluorophenoxy)methyl]-7-hydroxychromen-2-one?
The canonical SMILES for 4-[(2-chloro-4-fluorophenoxy)methyl]-7-hydroxychromen-2-one is O=c1cc(COc2ccc(F)cc2Cl)c2ccc(O)cc2o1.
What is the InChIKey of 4-[(2-chloro-4-fluorophenoxy)methyl]-7-hydroxychromen-2-one?
The InChIKey is KJKUMXBJCWOAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClFO4/c17-13-6-10(18)1-4-14(13)21-8-9-5-16(20)22-15-7-11(19)2-3-12(9)15/h1-7,19H,8H2.
What are the key properties of 4-[(2-chloro-4-fluorophenoxy)methyl]-7-hydroxychromen-2-one?
4-[(2-chloro-4-fluorophenoxy)methyl]-7-hydroxychromen-2-one has a molecular weight of 320.70 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-4-fluorophenoxy)methyl]-7-hydroxychromen-2-one is sourced from PubChem (CID 8512465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).