5-(2,6-difluorophenyl)-2-[(Z,4Z)-4-(2-ethoxypropylidene)oct-2-enyl]-3,4-dihydro-2H-pyrrole

C23H31F2NO — CID 142128947

IUPAC5-(2,6-difluorophenyl)-2-[(Z,4Z)-4-(2-ethoxypropylidene)oct-2-enyl]-3,4-dihydro-2H-pyrrole
SMILESCCCCC(/C=C\CC1CCC(c2c(F)cccc2F)=N1)=C/C(C)OCC
InChIInChI=1S/C23H31F2NO/c1-4-6-9-18(16-17(3)27-5-2)10-7-11-19-14-15-22(26-19)23-20(24)12-8-13-21(23)25/h7-8,10,12-13,16-17,19H,4-6,9,11,14-15H2,1-3H3/b10-7-,18-16-
InChIKeyWHALREIJDDOZGH-WKGYWSGVSA-N
MW375.50 g/mol
LogP6.40
Rot. Bonds10

About 5-(2,6-difluorophenyl)-2-[(Z,4Z)-4-(2-ethoxypropylidene)oct-2-enyl]-3,4-dihydro-2H-pyrrole

5-(2,6-difluorophenyl)-2-[(Z,4Z)-4-(2-ethoxypropylidene)oct-2-enyl]-3,4-dihydro-2H-pyrrole (PubChem CID 142128947) has the molecular formula C23H31F2NO and a molecular weight of 375.50 g/mol. Its IUPAC name is 5-(2,6-difluorophenyl)-2-[(Z,4Z)-4-(2-ethoxypropylidene)oct-2-enyl]-3,4-dihydro-2H-pyrrole.

Molecular Properties

Compound Name5-(2,6-difluorophenyl)-2-[(Z,4Z)-4-(2-ethoxypropylidene)oct-2-enyl]-3,4-dihydro-2H-pyrrole
PubChem CID142128947
Molecular FormulaC23H31F2NO
Molecular Weight375.50 g/mol
Exact Mass375.24
IUPAC Name5-(2,6-difluorophenyl)-2-[(Z,4Z)-4-(2-ethoxypropylidene)oct-2-enyl]-3,4-dihydro-2H-pyrrole
SMILESCCCCC(/C=C\CC1CCC(c2c(F)cccc2F)=N1)=C/C(C)OCC
InChIInChI=1S/C23H31F2NO/c1-4-6-9-18(16-17(3)27-5-2)10-7-11-19-14-15-22(26-19)23-20(24)12-8-13-21(23)25/h7-8,10,12-13,16-17,19H,4-6,9,11,14-15H2,1-3H3/b10-7-,18-16-
InChIKeyWHALREIJDDOZGH-WKGYWSGVSA-N
XLogP6.40
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.50
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2,6-difluorophenyl)-2-[(Z,4Z)-4-(2-ethoxypropylidene)oct-2-enyl]-3,4-dihydro-2H-pyrrole?
The IUPAC name of 5-(2,6-difluorophenyl)-2-[(Z,4Z)-4-(2-ethoxypropylidene)oct-2-enyl]-3,4-dihydro-2H-pyrrole (CID 142128947) is 5-(2,6-difluorophenyl)-2-[(Z,4Z)-4-(2-ethoxypropylidene)oct-2-enyl]-3,4-dihydro-2H-pyrrole.
What is the SMILES notation for 5-(2,6-difluorophenyl)-2-[(Z,4Z)-4-(2-ethoxypropylidene)oct-2-enyl]-3,4-dihydro-2H-pyrrole?
The canonical SMILES for 5-(2,6-difluorophenyl)-2-[(Z,4Z)-4-(2-ethoxypropylidene)oct-2-enyl]-3,4-dihydro-2H-pyrrole is CCCCC(/C=C\CC1CCC(c2c(F)cccc2F)=N1)=C/C(C)OCC.
What is the InChIKey of 5-(2,6-difluorophenyl)-2-[(Z,4Z)-4-(2-ethoxypropylidene)oct-2-enyl]-3,4-dihydro-2H-pyrrole?
The InChIKey is WHALREIJDDOZGH-WKGYWSGVSA-N. The full InChI is InChI=1S/C23H31F2NO/c1-4-6-9-18(16-17(3)27-5-2)10-7-11-19-14-15-22(26-19)23-20(24)12-8-13-21(23)25/h7-8,10,12-13,16-17,19H,4-6,9,11,14-15H2,1-3H3/b10-7-,18-16-.
What are the key properties of 5-(2,6-difluorophenyl)-2-[(Z,4Z)-4-(2-ethoxypropylidene)oct-2-enyl]-3,4-dihydro-2H-pyrrole?
5-(2,6-difluorophenyl)-2-[(Z,4Z)-4-(2-ethoxypropylidene)oct-2-enyl]-3,4-dihydro-2H-pyrrole has a molecular weight of 375.50 g/mol, XLogP of 6.40, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-difluorophenyl)-2-[(Z,4Z)-4-(2-ethoxypropylidene)oct-2-enyl]-3,4-dihydro-2H-pyrrole is sourced from PubChem (CID 142128947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).