2-(2-oxochromen-7-yl)oxyethyl 2-(3-fluoro-4-phenylphenyl)propanoate

C26H21FO5 — CID 155558090

IUPAC2-(2-oxochromen-7-yl)oxyethyl 2-(3-fluoro-4-phenylphenyl)propanoate
SMILESCC(C(=O)OCCOc1ccc2ccc(=O)oc2c1)c1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C26H21FO5/c1-17(20-8-11-22(23(27)15-20)18-5-3-2-4-6-18)26(29)31-14-13-30-21-10-7-19-9-12-25(28)32-24(19)16-21/h2-12,15-17H,13-14H2,1H3
InChIKeyKGZRSZBPIUZWIU-UHFFFAOYSA-N
MW432.45 g/mol
LogP5.32
Rot. Bonds7

About 2-(2-oxochromen-7-yl)oxyethyl 2-(3-fluoro-4-phenylphenyl)propanoate

2-(2-oxochromen-7-yl)oxyethyl 2-(3-fluoro-4-phenylphenyl)propanoate (PubChem CID 155558090) has the molecular formula C26H21FO5 and a molecular weight of 432.45 g/mol. Its IUPAC name is 2-(2-oxochromen-7-yl)oxyethyl 2-(3-fluoro-4-phenylphenyl)propanoate.

Molecular Properties

Compound Name2-(2-oxochromen-7-yl)oxyethyl 2-(3-fluoro-4-phenylphenyl)propanoate
PubChem CID155558090
Molecular FormulaC26H21FO5
Molecular Weight432.45 g/mol
Exact Mass432.14
IUPAC Name2-(2-oxochromen-7-yl)oxyethyl 2-(3-fluoro-4-phenylphenyl)propanoate
SMILESCC(C(=O)OCCOc1ccc2ccc(=O)oc2c1)c1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C26H21FO5/c1-17(20-8-11-22(23(27)15-20)18-5-3-2-4-6-18)26(29)31-14-13-30-21-10-7-19-9-12-25(28)32-24(19)16-21/h2-12,15-17H,13-14H2,1H3
InChIKeyKGZRSZBPIUZWIU-UHFFFAOYSA-N
XLogP5.32
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.45
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-oxochromen-7-yl)oxyethyl 2-(3-fluoro-4-phenylphenyl)propanoate?
The IUPAC name of 2-(2-oxochromen-7-yl)oxyethyl 2-(3-fluoro-4-phenylphenyl)propanoate (CID 155558090) is 2-(2-oxochromen-7-yl)oxyethyl 2-(3-fluoro-4-phenylphenyl)propanoate.
What is the SMILES notation for 2-(2-oxochromen-7-yl)oxyethyl 2-(3-fluoro-4-phenylphenyl)propanoate?
The canonical SMILES for 2-(2-oxochromen-7-yl)oxyethyl 2-(3-fluoro-4-phenylphenyl)propanoate is CC(C(=O)OCCOc1ccc2ccc(=O)oc2c1)c1ccc(-c2ccccc2)c(F)c1.
What is the InChIKey of 2-(2-oxochromen-7-yl)oxyethyl 2-(3-fluoro-4-phenylphenyl)propanoate?
The InChIKey is KGZRSZBPIUZWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FO5/c1-17(20-8-11-22(23(27)15-20)18-5-3-2-4-6-18)26(29)31-14-13-30-21-10-7-19-9-12-25(28)32-24(19)16-21/h2-12,15-17H,13-14H2,1H3.
What are the key properties of 2-(2-oxochromen-7-yl)oxyethyl 2-(3-fluoro-4-phenylphenyl)propanoate?
2-(2-oxochromen-7-yl)oxyethyl 2-(3-fluoro-4-phenylphenyl)propanoate has a molecular weight of 432.45 g/mol, XLogP of 5.32, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxochromen-7-yl)oxyethyl 2-(3-fluoro-4-phenylphenyl)propanoate is sourced from PubChem (CID 155558090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).