5-[2-[2-[5-ethynyl-2-methyl-3-[(Z)-prop-1-enyl]phenyl]ethyl]-3-fluorophenyl]-3,4-dihydro-2H-pyrrole

C24H24FN — CID 89167643

IUPAC5-[2-[2-[5-ethynyl-2-methyl-3-[(Z)-prop-1-enyl]phenyl]ethyl]-3-fluorophenyl]-3,4-dihydro-2H-pyrrole
SMILESC#Cc1cc(/C=C\C)c(C)c(CCc2c(F)cccc2C2=NCCC2)c1
InChIInChI=1S/C24H24FN/c1-4-8-19-15-18(5-2)16-20(17(19)3)12-13-21-22(9-6-10-23(21)25)24-11-7-14-26-24/h2,4,6,8-10,15-16H,7,11-14H2,1,3H3/b8-4-
InChIKeyKEMVGVSGMCAQII-YWEYNIOJSA-N
MW345.46 g/mol
LogP5.52
Rot. Bonds5

About 5-[2-[2-[5-ethynyl-2-methyl-3-[(Z)-prop-1-enyl]phenyl]ethyl]-3-fluorophenyl]-3,4-dihydro-2H-pyrrole

5-[2-[2-[5-ethynyl-2-methyl-3-[(Z)-prop-1-enyl]phenyl]ethyl]-3-fluorophenyl]-3,4-dihydro-2H-pyrrole (PubChem CID 89167643) has the molecular formula C24H24FN and a molecular weight of 345.46 g/mol. Its IUPAC name is 5-[2-[2-[5-ethynyl-2-methyl-3-[(Z)-prop-1-enyl]phenyl]ethyl]-3-fluorophenyl]-3,4-dihydro-2H-pyrrole.

Molecular Properties

Compound Name5-[2-[2-[5-ethynyl-2-methyl-3-[(Z)-prop-1-enyl]phenyl]ethyl]-3-fluorophenyl]-3,4-dihydro-2H-pyrrole
PubChem CID89167643
Molecular FormulaC24H24FN
Molecular Weight345.46 g/mol
Exact Mass345.19
IUPAC Name5-[2-[2-[5-ethynyl-2-methyl-3-[(Z)-prop-1-enyl]phenyl]ethyl]-3-fluorophenyl]-3,4-dihydro-2H-pyrrole
SMILESC#Cc1cc(/C=C\C)c(C)c(CCc2c(F)cccc2C2=NCCC2)c1
InChIInChI=1S/C24H24FN/c1-4-8-19-15-18(5-2)16-20(17(19)3)12-13-21-22(9-6-10-23(21)25)24-11-7-14-26-24/h2,4,6,8-10,15-16H,7,11-14H2,1,3H3/b8-4-
InChIKeyKEMVGVSGMCAQII-YWEYNIOJSA-N
XLogP5.52
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.46
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[5-ethynyl-2-methyl-3-[(Z)-prop-1-enyl]phenyl]ethyl]-3-fluorophenyl]-3,4-dihydro-2H-pyrrole?
The IUPAC name of 5-[2-[2-[5-ethynyl-2-methyl-3-[(Z)-prop-1-enyl]phenyl]ethyl]-3-fluorophenyl]-3,4-dihydro-2H-pyrrole (CID 89167643) is 5-[2-[2-[5-ethynyl-2-methyl-3-[(Z)-prop-1-enyl]phenyl]ethyl]-3-fluorophenyl]-3,4-dihydro-2H-pyrrole.
What is the SMILES notation for 5-[2-[2-[5-ethynyl-2-methyl-3-[(Z)-prop-1-enyl]phenyl]ethyl]-3-fluorophenyl]-3,4-dihydro-2H-pyrrole?
The canonical SMILES for 5-[2-[2-[5-ethynyl-2-methyl-3-[(Z)-prop-1-enyl]phenyl]ethyl]-3-fluorophenyl]-3,4-dihydro-2H-pyrrole is C#Cc1cc(/C=C\C)c(C)c(CCc2c(F)cccc2C2=NCCC2)c1.
What is the InChIKey of 5-[2-[2-[5-ethynyl-2-methyl-3-[(Z)-prop-1-enyl]phenyl]ethyl]-3-fluorophenyl]-3,4-dihydro-2H-pyrrole?
The InChIKey is KEMVGVSGMCAQII-YWEYNIOJSA-N. The full InChI is InChI=1S/C24H24FN/c1-4-8-19-15-18(5-2)16-20(17(19)3)12-13-21-22(9-6-10-23(21)25)24-11-7-14-26-24/h2,4,6,8-10,15-16H,7,11-14H2,1,3H3/b8-4-.
What are the key properties of 5-[2-[2-[5-ethynyl-2-methyl-3-[(Z)-prop-1-enyl]phenyl]ethyl]-3-fluorophenyl]-3,4-dihydro-2H-pyrrole?
5-[2-[2-[5-ethynyl-2-methyl-3-[(Z)-prop-1-enyl]phenyl]ethyl]-3-fluorophenyl]-3,4-dihydro-2H-pyrrole has a molecular weight of 345.46 g/mol, XLogP of 5.52, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-[5-ethynyl-2-methyl-3-[(Z)-prop-1-enyl]phenyl]ethyl]-3-fluorophenyl]-3,4-dihydro-2H-pyrrole is sourced from PubChem (CID 89167643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).