ethyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-4-hydroxy-3-phenylmethoxy-4H-pyran-2-carboxylate

C23H21F2NO6 — CID 126581332

IUPACethyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-4-hydroxy-3-phenylmethoxy-4H-pyran-2-carboxylate
SMILESCCOC(=O)C1=C(OCc2ccccc2)C(O)C(C(=O)NCc2ccc(F)cc2F)=CO1
InChIInChI=1S/C23H21F2NO6/c1-2-30-23(29)21-20(31-12-14-6-4-3-5-7-14)19(27)17(13-32-21)22(28)26-11-15-8-9-16(24)10-18(15)25/h3-10,13,19,27H,2,11-12H2,1H3,(H,26,28)
InChIKeyNROWTWRYJUDSDJ-UHFFFAOYSA-N
MW445.42 g/mol
LogP2.85
Rot. Bonds8

About ethyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-4-hydroxy-3-phenylmethoxy-4H-pyran-2-carboxylate

ethyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-4-hydroxy-3-phenylmethoxy-4H-pyran-2-carboxylate (PubChem CID 126581332) has the molecular formula C23H21F2NO6 and a molecular weight of 445.42 g/mol. Its IUPAC name is ethyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-4-hydroxy-3-phenylmethoxy-4H-pyran-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-4-hydroxy-3-phenylmethoxy-4H-pyran-2-carboxylate
PubChem CID126581332
Molecular FormulaC23H21F2NO6
Molecular Weight445.42 g/mol
Exact Mass445.13
IUPAC Nameethyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-4-hydroxy-3-phenylmethoxy-4H-pyran-2-carboxylate
SMILESCCOC(=O)C1=C(OCc2ccccc2)C(O)C(C(=O)NCc2ccc(F)cc2F)=CO1
InChIInChI=1S/C23H21F2NO6/c1-2-30-23(29)21-20(31-12-14-6-4-3-5-7-14)19(27)17(13-32-21)22(28)26-11-15-8-9-16(24)10-18(15)25/h3-10,13,19,27H,2,11-12H2,1H3,(H,26,28)
InChIKeyNROWTWRYJUDSDJ-UHFFFAOYSA-N
XLogP2.85
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.42
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-4-hydroxy-3-phenylmethoxy-4H-pyran-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 5-[(4-fluorophenyl)methylcarbamoyl]-3-methoxy-4-phenylmethoxy-1,4-dihydropyridine-2-carboxylate
CID 57731757
N-[(4-fluorophenyl)methyl]-5-(1-hydroxy-2,2-dimethylpropyl)-4-oxo-3-phenylmethoxypyran-2-carboxamide
CID 58859121
Benzyl 2-[2-[2-(hydroxymethyl)-2-methyl-3-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]propoxy]carbonyloxypropanoyloxy]propanoate
CID 59608855
4-[2-(4-Fluorophenyl)-4-hydroxy-5-methyl-6-oxo-3-phenylmethoxy-1-pyridinyl]butanoic acid
CID 67708944
Ethyl 4-[2-(4-fluorophenyl)-4-hydroxy-5-methyl-6-oxo-3-phenylmethoxy-1-pyridinyl]butanoate
CID 67708986
(4-Fluorophenyl)methyl 6-benzyl-8-methyl-5,7-dioxo-1,4a-dihydropyrano[4,3-c]pyridine-3-carboxylate
CID 69862661
Ethyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-4-oxo-3-phenylmethoxypyran-2-carboxylate
CID 126581376
methyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-4-hydroxy-3-phenylmethoxy-1-prop-2-enyl-4H-pyridine-2-carboxylate
CID 126603561
methyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-4-hydroxy-1-(2-oxoethyl)-3-phenylmethoxy-4H-pyridine-2-carboxylate
CID 130240391
Methyl 4-[(4-fluorophenyl)methylcarbamoyl]-3-oxo-6-(2-oxoethyl)-2-phenylmethoxycyclohexa-1,4-diene-1-carboxylate
CID 130304857
5-[(4-Fluorophenyl)methylcarbamoyl]-4-hydroxy-3-phenylmethoxy-1,4-dihydropyridine-2-carboxylic acid
CID 130310844
Methyl 4-[(2,4-difluorophenyl)methylcarbamoyl]-3-oxo-6-(2-oxoethyl)-2-phenylmethoxycyclohexa-1,4-diene-1-carboxylate
CID 130403133

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-4-hydroxy-3-phenylmethoxy-4H-pyran-2-carboxylate?
The IUPAC name of ethyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-4-hydroxy-3-phenylmethoxy-4H-pyran-2-carboxylate (CID 126581332) is ethyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-4-hydroxy-3-phenylmethoxy-4H-pyran-2-carboxylate.
What is the SMILES notation for ethyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-4-hydroxy-3-phenylmethoxy-4H-pyran-2-carboxylate?
The canonical SMILES for ethyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-4-hydroxy-3-phenylmethoxy-4H-pyran-2-carboxylate is CCOC(=O)C1=C(OCc2ccccc2)C(O)C(C(=O)NCc2ccc(F)cc2F)=CO1.
What is the InChIKey of ethyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-4-hydroxy-3-phenylmethoxy-4H-pyran-2-carboxylate?
The InChIKey is NROWTWRYJUDSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2NO6/c1-2-30-23(29)21-20(31-12-14-6-4-3-5-7-14)19(27)17(13-32-21)22(28)26-11-15-8-9-16(24)10-18(15)25/h3-10,13,19,27H,2,11-12H2,1H3,(H,26,28).
What are the key properties of ethyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-4-hydroxy-3-phenylmethoxy-4H-pyran-2-carboxylate?
ethyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-4-hydroxy-3-phenylmethoxy-4H-pyran-2-carboxylate has a molecular weight of 445.42 g/mol, XLogP of 2.85, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-4-hydroxy-3-phenylmethoxy-4H-pyran-2-carboxylate is sourced from PubChem (CID 126581332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).