[1-[2-[[4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]methyl]-2-methylbutanoyl]-5-oxopyrrolidin-2-yl]methyl-methyl-methylidenephosphanium

C30H38FNO4P+ — CID 91608120

IUPAC[1-[2-[[4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]methyl]-2-methylbutanoyl]-5-oxopyrrolidin-2-yl]methyl-methyl-methylidenephosphanium
SMILESC=[P+](C)CC1CCC(=O)N1C(=O)C(C)(CC)Cc1ccc(OCc2cc(F)cc3c2OC(C)(C)C3)cc1
InChIInChI=1S/C30H38FNO4P/c1-7-30(4,28(34)32-24(19-37(5)6)10-13-26(32)33)16-20-8-11-25(12-9-20)35-18-22-15-23(31)14-21-17-29(2,3)36-27(21)22/h8-9,11-12,14-15,24H,5,7,10,13,16-19H2,1-4,6H3/q+1
InChIKeyPMKJOFMRLUHCMA-UHFFFAOYSA-N
MW526.61 g/mol
LogP6.14
Rot. Bonds9

About [1-[2-[[4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]methyl]-2-methylbutanoyl]-5-oxopyrrolidin-2-yl]methyl-methyl-methylidenephosphanium

[1-[2-[[4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]methyl]-2-methylbutanoyl]-5-oxopyrrolidin-2-yl]methyl-methyl-methylidenephosphanium (PubChem CID 91608120) has the molecular formula C30H38FNO4P+ and a molecular weight of 526.61 g/mol. Its IUPAC name is [1-[2-[[4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]methyl]-2-methylbutanoyl]-5-oxopyrrolidin-2-yl]methyl-methyl-methylidenephosphanium.

Molecular Properties

Compound Name[1-[2-[[4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]methyl]-2-methylbutanoyl]-5-oxopyrrolidin-2-yl]methyl-methyl-methylidenephosphanium
PubChem CID91608120
Molecular FormulaC30H38FNO4P+
Molecular Weight526.61 g/mol
Exact Mass526.25
IUPAC Name[1-[2-[[4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]methyl]-2-methylbutanoyl]-5-oxopyrrolidin-2-yl]methyl-methyl-methylidenephosphanium
SMILESC=[P+](C)CC1CCC(=O)N1C(=O)C(C)(CC)Cc1ccc(OCc2cc(F)cc3c2OC(C)(C)C3)cc1
InChIInChI=1S/C30H38FNO4P/c1-7-30(4,28(34)32-24(19-37(5)6)10-13-26(32)33)16-20-8-11-25(12-9-20)35-18-22-15-23(31)14-21-17-29(2,3)36-27(21)22/h8-9,11-12,14-15,24H,5,7,10,13,16-19H2,1-4,6H3/q+1
InChIKeyPMKJOFMRLUHCMA-UHFFFAOYSA-N
XLogP6.14
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.61
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[2-[[4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]methyl]-2-methylbutanoyl]-5-oxopyrrolidin-2-yl]methyl-methyl-methylidenephosphanium?
The IUPAC name of [1-[2-[[4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]methyl]-2-methylbutanoyl]-5-oxopyrrolidin-2-yl]methyl-methyl-methylidenephosphanium (CID 91608120) is [1-[2-[[4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]methyl]-2-methylbutanoyl]-5-oxopyrrolidin-2-yl]methyl-methyl-methylidenephosphanium.
What is the SMILES notation for [1-[2-[[4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]methyl]-2-methylbutanoyl]-5-oxopyrrolidin-2-yl]methyl-methyl-methylidenephosphanium?
The canonical SMILES for [1-[2-[[4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]methyl]-2-methylbutanoyl]-5-oxopyrrolidin-2-yl]methyl-methyl-methylidenephosphanium is C=[P+](C)CC1CCC(=O)N1C(=O)C(C)(CC)Cc1ccc(OCc2cc(F)cc3c2OC(C)(C)C3)cc1.
What is the InChIKey of [1-[2-[[4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]methyl]-2-methylbutanoyl]-5-oxopyrrolidin-2-yl]methyl-methyl-methylidenephosphanium?
The InChIKey is PMKJOFMRLUHCMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38FNO4P/c1-7-30(4,28(34)32-24(19-37(5)6)10-13-26(32)33)16-20-8-11-25(12-9-20)35-18-22-15-23(31)14-21-17-29(2,3)36-27(21)22/h8-9,11-12,14-15,24H,5,7,10,13,16-19H2,1-4,6H3/q+1.
What are the key properties of [1-[2-[[4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]methyl]-2-methylbutanoyl]-5-oxopyrrolidin-2-yl]methyl-methyl-methylidenephosphanium?
[1-[2-[[4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]methyl]-2-methylbutanoyl]-5-oxopyrrolidin-2-yl]methyl-methyl-methylidenephosphanium has a molecular weight of 526.61 g/mol, XLogP of 6.14, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[[4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]methyl]-2-methylbutanoyl]-5-oxopyrrolidin-2-yl]methyl-methyl-methylidenephosphanium is sourced from PubChem (CID 91608120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).