3a-[(3,4-difluorophenoxy)methyl]-5-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole

C21H25F2NO2 — CID 177218999

IUPAC3a-[(3,4-difluorophenoxy)methyl]-5-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
SMILESC=C/C=C\C(=C/C)CN1CC2COCC2(COc2ccc(F)c(F)c2)C1
InChIInChI=1S/C21H25F2NO2/c1-3-5-6-16(4-2)10-24-11-17-12-25-14-21(17,13-24)15-26-18-7-8-19(22)20(23)9-18/h3-9,17H,1,10-15H2,2H3/b6-5-,16-4+
InChIKeyTZTBZDWUTOYSQP-QRHXCOLQSA-N
MW361.43 g/mol
LogP3.98
Rot. Bonds7

About 3a-[(3,4-difluorophenoxy)methyl]-5-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole

3a-[(3,4-difluorophenoxy)methyl]-5-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole (PubChem CID 177218999) has the molecular formula C21H25F2NO2 and a molecular weight of 361.43 g/mol. Its IUPAC name is 3a-[(3,4-difluorophenoxy)methyl]-5-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole.

Molecular Properties

Compound Name3a-[(3,4-difluorophenoxy)methyl]-5-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
PubChem CID177218999
Molecular FormulaC21H25F2NO2
Molecular Weight361.43 g/mol
Exact Mass361.19
IUPAC Name3a-[(3,4-difluorophenoxy)methyl]-5-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
SMILESC=C/C=C\C(=C/C)CN1CC2COCC2(COc2ccc(F)c(F)c2)C1
InChIInChI=1S/C21H25F2NO2/c1-3-5-6-16(4-2)10-24-11-17-12-25-14-21(17,13-24)15-26-18-7-8-19(22)20(23)9-18/h3-9,17H,1,10-15H2,2H3/b6-5-,16-4+
InChIKeyTZTBZDWUTOYSQP-QRHXCOLQSA-N
XLogP3.98
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3a-[(3,4-difluorophenoxy)methyl]-5-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole?
The IUPAC name of 3a-[(3,4-difluorophenoxy)methyl]-5-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole (CID 177218999) is 3a-[(3,4-difluorophenoxy)methyl]-5-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole.
What is the SMILES notation for 3a-[(3,4-difluorophenoxy)methyl]-5-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole?
The canonical SMILES for 3a-[(3,4-difluorophenoxy)methyl]-5-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole is C=C/C=C\C(=C/C)CN1CC2COCC2(COc2ccc(F)c(F)c2)C1.
What is the InChIKey of 3a-[(3,4-difluorophenoxy)methyl]-5-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole?
The InChIKey is TZTBZDWUTOYSQP-QRHXCOLQSA-N. The full InChI is InChI=1S/C21H25F2NO2/c1-3-5-6-16(4-2)10-24-11-17-12-25-14-21(17,13-24)15-26-18-7-8-19(22)20(23)9-18/h3-9,17H,1,10-15H2,2H3/b6-5-,16-4+.
What are the key properties of 3a-[(3,4-difluorophenoxy)methyl]-5-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole?
3a-[(3,4-difluorophenoxy)methyl]-5-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole has a molecular weight of 361.43 g/mol, XLogP of 3.98, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-[(3,4-difluorophenoxy)methyl]-5-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole is sourced from PubChem (CID 177218999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).