6-chloro-7-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methoxy]-4-methylchromen-2-one

C20H13ClFNO4 — CID 9355878

IUPAC6-chloro-7-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methoxy]-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(OCc3ncc(-c4ccc(F)cc4)o3)c(Cl)cc12
InChIInChI=1S/C20H13ClFNO4/c1-11-6-20(24)27-16-8-17(15(21)7-14(11)16)25-10-19-23-9-18(26-19)12-2-4-13(22)5-3-12/h2-9H,10H2,1H3
InChIKeyJLSFRFAHNIXKCG-UHFFFAOYSA-N
MW385.78 g/mol
LogP5.13
Rot. Bonds4

About 6-chloro-7-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methoxy]-4-methylchromen-2-one

6-chloro-7-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methoxy]-4-methylchromen-2-one (PubChem CID 9355878) has the molecular formula C20H13ClFNO4 and a molecular weight of 385.78 g/mol. Its IUPAC name is 6-chloro-7-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methoxy]-4-methylchromen-2-one.

Molecular Properties

Compound Name6-chloro-7-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methoxy]-4-methylchromen-2-one
PubChem CID9355878
Molecular FormulaC20H13ClFNO4
Molecular Weight385.78 g/mol
Exact Mass385.05
IUPAC Name6-chloro-7-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methoxy]-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(OCc3ncc(-c4ccc(F)cc4)o3)c(Cl)cc12
InChIInChI=1S/C20H13ClFNO4/c1-11-6-20(24)27-16-8-17(15(21)7-14(11)16)25-10-19-23-9-18(26-19)12-2-4-13(22)5-3-12/h2-9H,10H2,1H3
InChIKeyJLSFRFAHNIXKCG-UHFFFAOYSA-N
XLogP5.13
TPSA65.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.78
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methoxy]-4-methylchromen-2-one?
The IUPAC name of 6-chloro-7-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methoxy]-4-methylchromen-2-one (CID 9355878) is 6-chloro-7-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methoxy]-4-methylchromen-2-one.
What is the SMILES notation for 6-chloro-7-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methoxy]-4-methylchromen-2-one?
The canonical SMILES for 6-chloro-7-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methoxy]-4-methylchromen-2-one is Cc1cc(=O)oc2cc(OCc3ncc(-c4ccc(F)cc4)o3)c(Cl)cc12.
What is the InChIKey of 6-chloro-7-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methoxy]-4-methylchromen-2-one?
The InChIKey is JLSFRFAHNIXKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClFNO4/c1-11-6-20(24)27-16-8-17(15(21)7-14(11)16)25-10-19-23-9-18(26-19)12-2-4-13(22)5-3-12/h2-9H,10H2,1H3.
What are the key properties of 6-chloro-7-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methoxy]-4-methylchromen-2-one?
6-chloro-7-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methoxy]-4-methylchromen-2-one has a molecular weight of 385.78 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methoxy]-4-methylchromen-2-one is sourced from PubChem (CID 9355878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).