2-[[3-[(2,4-difluorophenyl)carbamoyloxymethyl]-4-ethoxyphenyl]methyl]oxolane-2-carboxylic acid

C22H23F2NO6 — CID 59712434

IUPAC2-[[3-[(2,4-difluorophenyl)carbamoyloxymethyl]-4-ethoxyphenyl]methyl]oxolane-2-carboxylic acid
SMILESCCOc1ccc(CC2(C(=O)O)CCCO2)cc1COC(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C22H23F2NO6/c1-2-29-19-7-4-14(12-22(20(26)27)8-3-9-31-22)10-15(19)13-30-21(28)25-18-6-5-16(23)11-17(18)24/h4-7,10-11H,2-3,8-9,12-13H2,1H3,(H,25,28)(H,26,27)
InChIKeyDDIVWRZBUHYNCH-UHFFFAOYSA-N
MW435.42 g/mol
LogP4.29
Rot. Bonds8

About 2-[[3-[(2,4-difluorophenyl)carbamoyloxymethyl]-4-ethoxyphenyl]methyl]oxolane-2-carboxylic acid

2-[[3-[(2,4-difluorophenyl)carbamoyloxymethyl]-4-ethoxyphenyl]methyl]oxolane-2-carboxylic acid (PubChem CID 59712434) has the molecular formula C22H23F2NO6 and a molecular weight of 435.42 g/mol. Its IUPAC name is 2-[[3-[(2,4-difluorophenyl)carbamoyloxymethyl]-4-ethoxyphenyl]methyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name2-[[3-[(2,4-difluorophenyl)carbamoyloxymethyl]-4-ethoxyphenyl]methyl]oxolane-2-carboxylic acid
PubChem CID59712434
Molecular FormulaC22H23F2NO6
Molecular Weight435.42 g/mol
Exact Mass435.15
IUPAC Name2-[[3-[(2,4-difluorophenyl)carbamoyloxymethyl]-4-ethoxyphenyl]methyl]oxolane-2-carboxylic acid
SMILESCCOc1ccc(CC2(C(=O)O)CCCO2)cc1COC(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C22H23F2NO6/c1-2-29-19-7-4-14(12-22(20(26)27)8-3-9-31-22)10-15(19)13-30-21(28)25-18-6-5-16(23)11-17(18)24/h4-7,10-11H,2-3,8-9,12-13H2,1H3,(H,25,28)(H,26,27)
InChIKeyDDIVWRZBUHYNCH-UHFFFAOYSA-N
XLogP4.29
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.42
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(2,4-difluorophenyl)carbamoyloxymethyl]-4-ethoxyphenyl]methyl]oxolane-2-carboxylic acid?
The IUPAC name of 2-[[3-[(2,4-difluorophenyl)carbamoyloxymethyl]-4-ethoxyphenyl]methyl]oxolane-2-carboxylic acid (CID 59712434) is 2-[[3-[(2,4-difluorophenyl)carbamoyloxymethyl]-4-ethoxyphenyl]methyl]oxolane-2-carboxylic acid.
What is the SMILES notation for 2-[[3-[(2,4-difluorophenyl)carbamoyloxymethyl]-4-ethoxyphenyl]methyl]oxolane-2-carboxylic acid?
The canonical SMILES for 2-[[3-[(2,4-difluorophenyl)carbamoyloxymethyl]-4-ethoxyphenyl]methyl]oxolane-2-carboxylic acid is CCOc1ccc(CC2(C(=O)O)CCCO2)cc1COC(=O)Nc1ccc(F)cc1F.
What is the InChIKey of 2-[[3-[(2,4-difluorophenyl)carbamoyloxymethyl]-4-ethoxyphenyl]methyl]oxolane-2-carboxylic acid?
The InChIKey is DDIVWRZBUHYNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2NO6/c1-2-29-19-7-4-14(12-22(20(26)27)8-3-9-31-22)10-15(19)13-30-21(28)25-18-6-5-16(23)11-17(18)24/h4-7,10-11H,2-3,8-9,12-13H2,1H3,(H,25,28)(H,26,27).
What are the key properties of 2-[[3-[(2,4-difluorophenyl)carbamoyloxymethyl]-4-ethoxyphenyl]methyl]oxolane-2-carboxylic acid?
2-[[3-[(2,4-difluorophenyl)carbamoyloxymethyl]-4-ethoxyphenyl]methyl]oxolane-2-carboxylic acid has a molecular weight of 435.42 g/mol, XLogP of 4.29, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(2,4-difluorophenyl)carbamoyloxymethyl]-4-ethoxyphenyl]methyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 59712434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).