[3-[(4-fluorophenyl)methyl]-4-methyl-2-oxochromen-7-yl] furan-2-carboxylate

C22H15FO5 — CID 2730810

IUPAC[3-[(4-fluorophenyl)methyl]-4-methyl-2-oxochromen-7-yl] furan-2-carboxylate
SMILESCc1c(Cc2ccc(F)cc2)c(=O)oc2cc(OC(=O)c3ccco3)ccc12
InChIInChI=1S/C22H15FO5/c1-13-17-9-8-16(27-22(25)19-3-2-10-26-19)12-20(17)28-21(24)18(13)11-14-4-6-15(23)7-5-14/h2-10,12H,11H2,1H3
InChIKeyZGVCCTNVORGAPW-UHFFFAOYSA-N
MW378.36 g/mol
LogP4.64
Rot. Bonds4

About [3-[(4-fluorophenyl)methyl]-4-methyl-2-oxochromen-7-yl] furan-2-carboxylate

[3-[(4-fluorophenyl)methyl]-4-methyl-2-oxochromen-7-yl] furan-2-carboxylate (PubChem CID 2730810) has the molecular formula C22H15FO5 and a molecular weight of 378.36 g/mol. Its IUPAC name is [3-[(4-fluorophenyl)methyl]-4-methyl-2-oxochromen-7-yl] furan-2-carboxylate.

Molecular Properties

Compound Name[3-[(4-fluorophenyl)methyl]-4-methyl-2-oxochromen-7-yl] furan-2-carboxylate
PubChem CID2730810
Molecular FormulaC22H15FO5
Molecular Weight378.36 g/mol
Exact Mass378.09
IUPAC Name[3-[(4-fluorophenyl)methyl]-4-methyl-2-oxochromen-7-yl] furan-2-carboxylate
SMILESCc1c(Cc2ccc(F)cc2)c(=O)oc2cc(OC(=O)c3ccco3)ccc12
InChIInChI=1S/C22H15FO5/c1-13-17-9-8-16(27-22(25)19-3-2-10-26-19)12-20(17)28-21(24)18(13)11-14-4-6-15(23)7-5-14/h2-10,12H,11H2,1H3
InChIKeyZGVCCTNVORGAPW-UHFFFAOYSA-N
XLogP4.64
TPSA69.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.36
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[(4-fluorophenyl)methyl]-4-methyl-2-oxochromen-7-yl] furan-2-carboxylate?
The IUPAC name of [3-[(4-fluorophenyl)methyl]-4-methyl-2-oxochromen-7-yl] furan-2-carboxylate (CID 2730810) is [3-[(4-fluorophenyl)methyl]-4-methyl-2-oxochromen-7-yl] furan-2-carboxylate.
What is the SMILES notation for [3-[(4-fluorophenyl)methyl]-4-methyl-2-oxochromen-7-yl] furan-2-carboxylate?
The canonical SMILES for [3-[(4-fluorophenyl)methyl]-4-methyl-2-oxochromen-7-yl] furan-2-carboxylate is Cc1c(Cc2ccc(F)cc2)c(=O)oc2cc(OC(=O)c3ccco3)ccc12.
What is the InChIKey of [3-[(4-fluorophenyl)methyl]-4-methyl-2-oxochromen-7-yl] furan-2-carboxylate?
The InChIKey is ZGVCCTNVORGAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15FO5/c1-13-17-9-8-16(27-22(25)19-3-2-10-26-19)12-20(17)28-21(24)18(13)11-14-4-6-15(23)7-5-14/h2-10,12H,11H2,1H3.
What are the key properties of [3-[(4-fluorophenyl)methyl]-4-methyl-2-oxochromen-7-yl] furan-2-carboxylate?
[3-[(4-fluorophenyl)methyl]-4-methyl-2-oxochromen-7-yl] furan-2-carboxylate has a molecular weight of 378.36 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-fluorophenyl)methyl]-4-methyl-2-oxochromen-7-yl] furan-2-carboxylate is sourced from PubChem (CID 2730810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).