(4,4-dimethyl-5-phenyl-2,3-dihydropyrrol-2-yl)methyl 2,3,4,5,6-pentafluorobenzoate

C20H16F5NO2 — CID 177386335

IUPAC(4,4-dimethyl-5-phenyl-2,3-dihydropyrrol-2-yl)methyl 2,3,4,5,6-pentafluorobenzoate
SMILESCC1(C)CC(COC(=O)c2c(F)c(F)c(F)c(F)c2F)N=C1c1ccccc1
InChIInChI=1S/C20H16F5NO2/c1-20(2)8-11(26-18(20)10-6-4-3-5-7-10)9-28-19(27)12-13(21)15(23)17(25)16(24)14(12)22/h3-7,11H,8-9H2,1-2H3
InChIKeyMJZYSMYNUOQRKM-UHFFFAOYSA-N
MW397.34 g/mol
LogP4.83
Rot. Bonds4

About (4,4-dimethyl-5-phenyl-2,3-dihydropyrrol-2-yl)methyl 2,3,4,5,6-pentafluorobenzoate

(4,4-dimethyl-5-phenyl-2,3-dihydropyrrol-2-yl)methyl 2,3,4,5,6-pentafluorobenzoate (PubChem CID 177386335) has the molecular formula C20H16F5NO2 and a molecular weight of 397.34 g/mol. Its IUPAC name is (4,4-dimethyl-5-phenyl-2,3-dihydropyrrol-2-yl)methyl 2,3,4,5,6-pentafluorobenzoate.

Molecular Properties

Compound Name(4,4-dimethyl-5-phenyl-2,3-dihydropyrrol-2-yl)methyl 2,3,4,5,6-pentafluorobenzoate
PubChem CID177386335
Molecular FormulaC20H16F5NO2
Molecular Weight397.34 g/mol
Exact Mass397.11
IUPAC Name(4,4-dimethyl-5-phenyl-2,3-dihydropyrrol-2-yl)methyl 2,3,4,5,6-pentafluorobenzoate
SMILESCC1(C)CC(COC(=O)c2c(F)c(F)c(F)c(F)c2F)N=C1c1ccccc1
InChIInChI=1S/C20H16F5NO2/c1-20(2)8-11(26-18(20)10-6-4-3-5-7-10)9-28-19(27)12-13(21)15(23)17(25)16(24)14(12)22/h3-7,11H,8-9H2,1-2H3
InChIKeyMJZYSMYNUOQRKM-UHFFFAOYSA-N
XLogP4.83
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.34
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

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CID 56975539
1-[4-[(4S,5R)-4-(fluoromethyl)-2-phenyl-4,5-dihydro-1,3-oxazol-5-yl]phenyl]ethanone
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2-prop-2-enoyloxyethyl 3-[C-(2,6-difluorophenyl)-N-methylcarbonimidoyl]benzoate
CID 59157384
[2-(2,6-Difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]-(4-fluorophenyl)methanone
CID 67663978
(2-Fluorophenyl)-(2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)methanone
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Frequently Asked Questions

What is the IUPAC name of (4,4-dimethyl-5-phenyl-2,3-dihydropyrrol-2-yl)methyl 2,3,4,5,6-pentafluorobenzoate?
The IUPAC name of (4,4-dimethyl-5-phenyl-2,3-dihydropyrrol-2-yl)methyl 2,3,4,5,6-pentafluorobenzoate (CID 177386335) is (4,4-dimethyl-5-phenyl-2,3-dihydropyrrol-2-yl)methyl 2,3,4,5,6-pentafluorobenzoate.
What is the SMILES notation for (4,4-dimethyl-5-phenyl-2,3-dihydropyrrol-2-yl)methyl 2,3,4,5,6-pentafluorobenzoate?
The canonical SMILES for (4,4-dimethyl-5-phenyl-2,3-dihydropyrrol-2-yl)methyl 2,3,4,5,6-pentafluorobenzoate is CC1(C)CC(COC(=O)c2c(F)c(F)c(F)c(F)c2F)N=C1c1ccccc1.
What is the InChIKey of (4,4-dimethyl-5-phenyl-2,3-dihydropyrrol-2-yl)methyl 2,3,4,5,6-pentafluorobenzoate?
The InChIKey is MJZYSMYNUOQRKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F5NO2/c1-20(2)8-11(26-18(20)10-6-4-3-5-7-10)9-28-19(27)12-13(21)15(23)17(25)16(24)14(12)22/h3-7,11H,8-9H2,1-2H3.
What are the key properties of (4,4-dimethyl-5-phenyl-2,3-dihydropyrrol-2-yl)methyl 2,3,4,5,6-pentafluorobenzoate?
(4,4-dimethyl-5-phenyl-2,3-dihydropyrrol-2-yl)methyl 2,3,4,5,6-pentafluorobenzoate has a molecular weight of 397.34 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethyl-5-phenyl-2,3-dihydropyrrol-2-yl)methyl 2,3,4,5,6-pentafluorobenzoate is sourced from PubChem (CID 177386335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).