3,4-difluoro-1-[4-[2-(4-propoxyphenyl)ethynyl]phenyl]pyrrole

C21H17F2NO — CID 102499066

IUPAC3,4-difluoro-1-[4-[2-(4-propoxyphenyl)ethynyl]phenyl]pyrrole
SMILESCCCOc1ccc(C#Cc2ccc(-n3cc(F)c(F)c3)cc2)cc1
InChIInChI=1S/C21H17F2NO/c1-2-13-25-19-11-7-17(8-12-19)4-3-16-5-9-18(10-6-16)24-14-20(22)21(23)15-24/h5-12,14-15H,2,13H2,1H3
InChIKeyGZHACTIXQILNRL-UHFFFAOYSA-N
MW337.37 g/mol
LogP4.94
Rot. Bonds4

About 3,4-difluoro-1-[4-[2-(4-propoxyphenyl)ethynyl]phenyl]pyrrole

3,4-difluoro-1-[4-[2-(4-propoxyphenyl)ethynyl]phenyl]pyrrole (PubChem CID 102499066) has the molecular formula C21H17F2NO and a molecular weight of 337.37 g/mol. Its IUPAC name is 3,4-difluoro-1-[4-[2-(4-propoxyphenyl)ethynyl]phenyl]pyrrole.

Molecular Properties

Compound Name3,4-difluoro-1-[4-[2-(4-propoxyphenyl)ethynyl]phenyl]pyrrole
PubChem CID102499066
Molecular FormulaC21H17F2NO
Molecular Weight337.37 g/mol
Exact Mass337.13
IUPAC Name3,4-difluoro-1-[4-[2-(4-propoxyphenyl)ethynyl]phenyl]pyrrole
SMILESCCCOc1ccc(C#Cc2ccc(-n3cc(F)c(F)c3)cc2)cc1
InChIInChI=1S/C21H17F2NO/c1-2-13-25-19-11-7-17(8-12-19)4-3-16-5-9-18(10-6-16)24-14-20(22)21(23)15-24/h5-12,14-15H,2,13H2,1H3
InChIKeyGZHACTIXQILNRL-UHFFFAOYSA-N
XLogP4.94
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-fluoro-4-[2-[4-(4-propoxyphenyl)phenyl]ethynyl]benzene
CID 67865457
2-[2-[3,5-difluoro-4-[2-(4-propoxyphenyl)ethynyl]phenyl]ethynyl]-1,3-difluoro-5-propylbenzene
CID 139757161
2-fluoro-6-[2-[4-[2-(4-propoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139857665
1,3-difluoro-2-isothiocyanato-5-[2-(4-propoxyphenyl)ethynyl]benzene
CID 101359608
4-(4-propoxyphenyl)-1,2,4-triazole
CID 91684257
2,3,6-trifluoro-5-[2-(4-propoxyphenyl)ethynyl]pyridine
CID 23190806
3,6-bis[2-(4-propoxyphenyl)ethynyl]pyridazine
CID 19984891
2,5-bis[2-(4-propoxyphenyl)ethynyl]pyrimidine
CID 19984854
1-butyl-2,3-difluoro-4-[2-(4-propoxyphenyl)ethynyl]benzene
CID 67865387
1-dodecoxy-4-[2-(4-dodecoxyphenyl)ethynyl]benzene
CID 11827720
1,2-difluoro-4-[2-(4-hexoxyphenyl)ethynyl]benzene
CID 67858071
1-but-3-enyl-4-[2-(4-propoxyphenyl)ethynyl]benzene
CID 139767186

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-1-[4-[2-(4-propoxyphenyl)ethynyl]phenyl]pyrrole?
The IUPAC name of 3,4-difluoro-1-[4-[2-(4-propoxyphenyl)ethynyl]phenyl]pyrrole (CID 102499066) is 3,4-difluoro-1-[4-[2-(4-propoxyphenyl)ethynyl]phenyl]pyrrole.
What is the SMILES notation for 3,4-difluoro-1-[4-[2-(4-propoxyphenyl)ethynyl]phenyl]pyrrole?
The canonical SMILES for 3,4-difluoro-1-[4-[2-(4-propoxyphenyl)ethynyl]phenyl]pyrrole is CCCOc1ccc(C#Cc2ccc(-n3cc(F)c(F)c3)cc2)cc1.
What is the InChIKey of 3,4-difluoro-1-[4-[2-(4-propoxyphenyl)ethynyl]phenyl]pyrrole?
The InChIKey is GZHACTIXQILNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2NO/c1-2-13-25-19-11-7-17(8-12-19)4-3-16-5-9-18(10-6-16)24-14-20(22)21(23)15-24/h5-12,14-15H,2,13H2,1H3.
What are the key properties of 3,4-difluoro-1-[4-[2-(4-propoxyphenyl)ethynyl]phenyl]pyrrole?
3,4-difluoro-1-[4-[2-(4-propoxyphenyl)ethynyl]phenyl]pyrrole has a molecular weight of 337.37 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-1-[4-[2-(4-propoxyphenyl)ethynyl]phenyl]pyrrole is sourced from PubChem (CID 102499066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).