2-methoxyethyl N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]carbamate

C26H24F2N2O3 — CID 10138792

IUPAC2-methoxyethyl N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]carbamate
SMILESCOCCOC(=O)Nc1ccc(-c2ccc(C3CCC(c4c(F)cccc4F)=N3)cc2)cc1
InChIInChI=1S/C26H24F2N2O3/c1-32-15-16-33-26(31)29-20-11-9-18(10-12-20)17-5-7-19(8-6-17)23-13-14-24(30-23)25-21(27)3-2-4-22(25)28/h2-12,23H,13-16H2,1H3,(H,29,31)
InChIKeyUTPWPSHNGUHKBJ-UHFFFAOYSA-N
MW450.49 g/mol
LogP6.15
Rot. Bonds7

About 2-methoxyethyl N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]carbamate

2-methoxyethyl N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]carbamate (PubChem CID 10138792) has the molecular formula C26H24F2N2O3 and a molecular weight of 450.49 g/mol. Its IUPAC name is 2-methoxyethyl N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]carbamate.

Molecular Properties

Compound Name2-methoxyethyl N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]carbamate
PubChem CID10138792
Molecular FormulaC26H24F2N2O3
Molecular Weight450.49 g/mol
Exact Mass450.18
IUPAC Name2-methoxyethyl N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]carbamate
SMILESCOCCOC(=O)Nc1ccc(-c2ccc(C3CCC(c4c(F)cccc4F)=N3)cc2)cc1
InChIInChI=1S/C26H24F2N2O3/c1-32-15-16-33-26(31)29-20-11-9-18(10-12-20)17-5-7-19(8-6-17)23-13-14-24(30-23)25-21(27)3-2-4-22(25)28/h2-12,23H,13-16H2,1H3,(H,29,31)
InChIKeyUTPWPSHNGUHKBJ-UHFFFAOYSA-N
XLogP6.15
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.49
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]carbamate?
The IUPAC name of 2-methoxyethyl N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]carbamate (CID 10138792) is 2-methoxyethyl N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]carbamate.
What is the SMILES notation for 2-methoxyethyl N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]carbamate?
The canonical SMILES for 2-methoxyethyl N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]carbamate is COCCOC(=O)Nc1ccc(-c2ccc(C3CCC(c4c(F)cccc4F)=N3)cc2)cc1.
What is the InChIKey of 2-methoxyethyl N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]carbamate?
The InChIKey is UTPWPSHNGUHKBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N2O3/c1-32-15-16-33-26(31)29-20-11-9-18(10-12-20)17-5-7-19(8-6-17)23-13-14-24(30-23)25-21(27)3-2-4-22(25)28/h2-12,23H,13-16H2,1H3,(H,29,31).
What are the key properties of 2-methoxyethyl N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]carbamate?
2-methoxyethyl N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]carbamate has a molecular weight of 450.49 g/mol, XLogP of 6.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl N-[4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]phenyl]carbamate is sourced from PubChem (CID 10138792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).