ethyl 4-fluoro-2-[4-oxo-3-[(4-phenylphenyl)methyl]chromen-7-yl]benzoate

C31H23FO4 — CID 23288064

IUPACethyl 4-fluoro-2-[4-oxo-3-[(4-phenylphenyl)methyl]chromen-7-yl]benzoate
SMILESCCOC(=O)c1ccc(F)cc1-c1ccc2c(=O)c(Cc3ccc(-c4ccccc4)cc3)coc2c1
InChIInChI=1S/C31H23FO4/c1-2-35-31(34)26-15-13-25(32)18-28(26)23-12-14-27-29(17-23)36-19-24(30(27)33)16-20-8-10-22(11-9-20)21-6-4-3-5-7-21/h3-15,17-19H,2,16H2,1H3
InChIKeyDMOHMXMFLJAREC-UHFFFAOYSA-N
MW478.52 g/mol
LogP7.03
Rot. Bonds6

About ethyl 4-fluoro-2-[4-oxo-3-[(4-phenylphenyl)methyl]chromen-7-yl]benzoate

ethyl 4-fluoro-2-[4-oxo-3-[(4-phenylphenyl)methyl]chromen-7-yl]benzoate (PubChem CID 23288064) has the molecular formula C31H23FO4 and a molecular weight of 478.52 g/mol. Its IUPAC name is ethyl 4-fluoro-2-[4-oxo-3-[(4-phenylphenyl)methyl]chromen-7-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-fluoro-2-[4-oxo-3-[(4-phenylphenyl)methyl]chromen-7-yl]benzoate
PubChem CID23288064
Molecular FormulaC31H23FO4
Molecular Weight478.52 g/mol
Exact Mass478.16
IUPAC Nameethyl 4-fluoro-2-[4-oxo-3-[(4-phenylphenyl)methyl]chromen-7-yl]benzoate
SMILESCCOC(=O)c1ccc(F)cc1-c1ccc2c(=O)c(Cc3ccc(-c4ccccc4)cc3)coc2c1
InChIInChI=1S/C31H23FO4/c1-2-35-31(34)26-15-13-25(32)18-28(26)23-12-14-27-29(17-23)36-19-24(30(27)33)16-20-8-10-22(11-9-20)21-6-4-3-5-7-21/h3-15,17-19H,2,16H2,1H3
InChIKeyDMOHMXMFLJAREC-UHFFFAOYSA-N
XLogP7.03
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.52
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-fluoro-2-[4-oxo-3-[(4-phenylphenyl)methyl]chromen-7-yl]benzoate?
The IUPAC name of ethyl 4-fluoro-2-[4-oxo-3-[(4-phenylphenyl)methyl]chromen-7-yl]benzoate (CID 23288064) is ethyl 4-fluoro-2-[4-oxo-3-[(4-phenylphenyl)methyl]chromen-7-yl]benzoate.
What is the SMILES notation for ethyl 4-fluoro-2-[4-oxo-3-[(4-phenylphenyl)methyl]chromen-7-yl]benzoate?
The canonical SMILES for ethyl 4-fluoro-2-[4-oxo-3-[(4-phenylphenyl)methyl]chromen-7-yl]benzoate is CCOC(=O)c1ccc(F)cc1-c1ccc2c(=O)c(Cc3ccc(-c4ccccc4)cc3)coc2c1.
What is the InChIKey of ethyl 4-fluoro-2-[4-oxo-3-[(4-phenylphenyl)methyl]chromen-7-yl]benzoate?
The InChIKey is DMOHMXMFLJAREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23FO4/c1-2-35-31(34)26-15-13-25(32)18-28(26)23-12-14-27-29(17-23)36-19-24(30(27)33)16-20-8-10-22(11-9-20)21-6-4-3-5-7-21/h3-15,17-19H,2,16H2,1H3.
What are the key properties of ethyl 4-fluoro-2-[4-oxo-3-[(4-phenylphenyl)methyl]chromen-7-yl]benzoate?
ethyl 4-fluoro-2-[4-oxo-3-[(4-phenylphenyl)methyl]chromen-7-yl]benzoate has a molecular weight of 478.52 g/mol, XLogP of 7.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-fluoro-2-[4-oxo-3-[(4-phenylphenyl)methyl]chromen-7-yl]benzoate is sourced from PubChem (CID 23288064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).