5-[(2-chloro-4-fluorophenyl)methoxy]-7-methyl-4-phenylchromen-2-one

C23H16ClFO3 — CID 23823945

IUPAC5-[(2-chloro-4-fluorophenyl)methoxy]-7-methyl-4-phenylchromen-2-one
SMILESCc1cc(OCc2ccc(F)cc2Cl)c2c(-c3ccccc3)cc(=O)oc2c1
InChIInChI=1S/C23H16ClFO3/c1-14-9-20(27-13-16-7-8-17(25)11-19(16)24)23-18(15-5-3-2-4-6-15)12-22(26)28-21(23)10-14/h2-12H,13H2,1H3
InChIKeyNGBFMYCZQOIBIX-UHFFFAOYSA-N
MW394.83 g/mol
LogP6.14
Rot. Bonds4

About 5-[(2-chloro-4-fluorophenyl)methoxy]-7-methyl-4-phenylchromen-2-one

5-[(2-chloro-4-fluorophenyl)methoxy]-7-methyl-4-phenylchromen-2-one (PubChem CID 23823945) has the molecular formula C23H16ClFO3 and a molecular weight of 394.83 g/mol. Its IUPAC name is 5-[(2-chloro-4-fluorophenyl)methoxy]-7-methyl-4-phenylchromen-2-one.

Molecular Properties

Compound Name5-[(2-chloro-4-fluorophenyl)methoxy]-7-methyl-4-phenylchromen-2-one
PubChem CID23823945
Molecular FormulaC23H16ClFO3
Molecular Weight394.83 g/mol
Exact Mass394.08
IUPAC Name5-[(2-chloro-4-fluorophenyl)methoxy]-7-methyl-4-phenylchromen-2-one
SMILESCc1cc(OCc2ccc(F)cc2Cl)c2c(-c3ccccc3)cc(=O)oc2c1
InChIInChI=1S/C23H16ClFO3/c1-14-9-20(27-13-16-7-8-17(25)11-19(16)24)23-18(15-5-3-2-4-6-15)12-22(26)28-21(23)10-14/h2-12H,13H2,1H3
InChIKeyNGBFMYCZQOIBIX-UHFFFAOYSA-N
XLogP6.14
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.83
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-[(2-chloro-4-fluorophenyl)methoxy]-4-phenylchromen-2-one
CID 2235023
5-(2-chloroprop-2-enoxy)-7-methyl-4-phenylchromen-2-one
CID 807140
propan-2-yl 2-(7-methyl-2-oxo-4-phenylchromen-5-yl)oxyacetate
CID 2888651
N-[(4-chlorophenyl)methyl]-2-(7-methyl-2-oxo-4-phenylchromen-5-yl)oxyacetamide
CID 1300109
N-(4-bromo-2-fluorophenyl)-2-(7-methyl-2-oxo-4-phenylchromen-5-yl)oxyacetamide
CID 2351690
7-methyl-5-[(2S)-3-oxobutan-2-yl]oxy-4-phenylchromen-2-one
CID 2325275
ethyl (2S)-2-(7-methyl-2-oxo-4-phenylchromen-5-yl)oxypropanoate
CID 982342
5-[(2-bromophenyl)methoxy]-4,7-dimethylchromen-2-one
CID 2196697
ethyl (2R)-2-[4-(4-fluorophenyl)-7-methyl-2-oxochromen-5-yl]oxypropanoate
CID 167498740
9-[(2-chlorophenyl)methoxy]-7-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 3724220
7-[(2-chloro-4-fluorophenyl)methoxy]-4-propylchromen-2-one
CID 886164
1-[(2-chloro-4-fluorophenyl)methoxy]-2,4-dimethylbenzene
CID 60627601

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-4-fluorophenyl)methoxy]-7-methyl-4-phenylchromen-2-one?
The IUPAC name of 5-[(2-chloro-4-fluorophenyl)methoxy]-7-methyl-4-phenylchromen-2-one (CID 23823945) is 5-[(2-chloro-4-fluorophenyl)methoxy]-7-methyl-4-phenylchromen-2-one.
What is the SMILES notation for 5-[(2-chloro-4-fluorophenyl)methoxy]-7-methyl-4-phenylchromen-2-one?
The canonical SMILES for 5-[(2-chloro-4-fluorophenyl)methoxy]-7-methyl-4-phenylchromen-2-one is Cc1cc(OCc2ccc(F)cc2Cl)c2c(-c3ccccc3)cc(=O)oc2c1.
What is the InChIKey of 5-[(2-chloro-4-fluorophenyl)methoxy]-7-methyl-4-phenylchromen-2-one?
The InChIKey is NGBFMYCZQOIBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClFO3/c1-14-9-20(27-13-16-7-8-17(25)11-19(16)24)23-18(15-5-3-2-4-6-15)12-22(26)28-21(23)10-14/h2-12H,13H2,1H3.
What are the key properties of 5-[(2-chloro-4-fluorophenyl)methoxy]-7-methyl-4-phenylchromen-2-one?
5-[(2-chloro-4-fluorophenyl)methoxy]-7-methyl-4-phenylchromen-2-one has a molecular weight of 394.83 g/mol, XLogP of 6.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-4-fluorophenyl)methoxy]-7-methyl-4-phenylchromen-2-one is sourced from PubChem (CID 23823945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).