4-(4-ethylcyclohexa-1,5-dien-1-yl)-2-[(3Z)-2-fluorohexa-3,5-dien-3-yl]-2,5-dihydro-1H-pyrrole

C18H24FN — CID 139314624

IUPAC4-(4-ethylcyclohexa-1,5-dien-1-yl)-2-[(3Z)-2-fluorohexa-3,5-dien-3-yl]-2,5-dihydro-1H-pyrrole
SMILESC=C/C=C(\C(C)F)C1C=C(C2=CCC(CC)C=C2)CN1
InChIInChI=1S/C18H24FN/c1-4-6-17(13(3)19)18-11-16(12-20-18)15-9-7-14(5-2)8-10-15/h4,6-7,9-11,13-14,18,20H,1,5,8,12H2,2-3H3/b17-6+
InChIKeyBQHSNUZUDJDMJZ-UBKPWBPPSA-N
MW273.40 g/mol
LogP4.27
Rot. Bonds5

About 4-(4-ethylcyclohexa-1,5-dien-1-yl)-2-[(3Z)-2-fluorohexa-3,5-dien-3-yl]-2,5-dihydro-1H-pyrrole

4-(4-ethylcyclohexa-1,5-dien-1-yl)-2-[(3Z)-2-fluorohexa-3,5-dien-3-yl]-2,5-dihydro-1H-pyrrole (PubChem CID 139314624) has the molecular formula C18H24FN and a molecular weight of 273.40 g/mol. Its IUPAC name is 4-(4-ethylcyclohexa-1,5-dien-1-yl)-2-[(3Z)-2-fluorohexa-3,5-dien-3-yl]-2,5-dihydro-1H-pyrrole.

Molecular Properties

Compound Name4-(4-ethylcyclohexa-1,5-dien-1-yl)-2-[(3Z)-2-fluorohexa-3,5-dien-3-yl]-2,5-dihydro-1H-pyrrole
PubChem CID139314624
Molecular FormulaC18H24FN
Molecular Weight273.40 g/mol
Exact Mass273.19
IUPAC Name4-(4-ethylcyclohexa-1,5-dien-1-yl)-2-[(3Z)-2-fluorohexa-3,5-dien-3-yl]-2,5-dihydro-1H-pyrrole
SMILESC=C/C=C(\C(C)F)C1C=C(C2=CCC(CC)C=C2)CN1
InChIInChI=1S/C18H24FN/c1-4-6-17(13(3)19)18-11-16(12-20-18)15-9-7-14(5-2)8-10-15/h4,6-7,9-11,13-14,18,20H,1,5,8,12H2,2-3H3/b17-6+
InChIKeyBQHSNUZUDJDMJZ-UBKPWBPPSA-N
XLogP4.27
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylcyclohexa-1,5-dien-1-yl)-2-[(3Z)-2-fluorohexa-3,5-dien-3-yl]-2,5-dihydro-1H-pyrrole?
The IUPAC name of 4-(4-ethylcyclohexa-1,5-dien-1-yl)-2-[(3Z)-2-fluorohexa-3,5-dien-3-yl]-2,5-dihydro-1H-pyrrole (CID 139314624) is 4-(4-ethylcyclohexa-1,5-dien-1-yl)-2-[(3Z)-2-fluorohexa-3,5-dien-3-yl]-2,5-dihydro-1H-pyrrole.
What is the SMILES notation for 4-(4-ethylcyclohexa-1,5-dien-1-yl)-2-[(3Z)-2-fluorohexa-3,5-dien-3-yl]-2,5-dihydro-1H-pyrrole?
The canonical SMILES for 4-(4-ethylcyclohexa-1,5-dien-1-yl)-2-[(3Z)-2-fluorohexa-3,5-dien-3-yl]-2,5-dihydro-1H-pyrrole is C=C/C=C(\C(C)F)C1C=C(C2=CCC(CC)C=C2)CN1.
What is the InChIKey of 4-(4-ethylcyclohexa-1,5-dien-1-yl)-2-[(3Z)-2-fluorohexa-3,5-dien-3-yl]-2,5-dihydro-1H-pyrrole?
The InChIKey is BQHSNUZUDJDMJZ-UBKPWBPPSA-N. The full InChI is InChI=1S/C18H24FN/c1-4-6-17(13(3)19)18-11-16(12-20-18)15-9-7-14(5-2)8-10-15/h4,6-7,9-11,13-14,18,20H,1,5,8,12H2,2-3H3/b17-6+.
What are the key properties of 4-(4-ethylcyclohexa-1,5-dien-1-yl)-2-[(3Z)-2-fluorohexa-3,5-dien-3-yl]-2,5-dihydro-1H-pyrrole?
4-(4-ethylcyclohexa-1,5-dien-1-yl)-2-[(3Z)-2-fluorohexa-3,5-dien-3-yl]-2,5-dihydro-1H-pyrrole has a molecular weight of 273.40 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylcyclohexa-1,5-dien-1-yl)-2-[(3Z)-2-fluorohexa-3,5-dien-3-yl]-2,5-dihydro-1H-pyrrole is sourced from PubChem (CID 139314624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).