5-(2,6-difluorophenyl)-2-[4-[4-[[(Z)-1-methoxybut-1-enyl]sulfanylmethyl]phenyl]phenyl]-3,4-dihydro-2H-pyrrole

C28H27F2NOS — CID 142879556

IUPAC5-(2,6-difluorophenyl)-2-[4-[4-[[(Z)-1-methoxybut-1-enyl]sulfanylmethyl]phenyl]phenyl]-3,4-dihydro-2H-pyrrole
SMILESCC/C=C(/OC)SCc1ccc(-c2ccc(C3CCC(c4c(F)cccc4F)=N3)cc2)cc1
InChIInChI=1S/C28H27F2NOS/c1-3-5-27(32-2)33-18-19-8-10-20(11-9-19)21-12-14-22(15-13-21)25-16-17-26(31-25)28-23(29)6-4-7-24(28)30/h4-15,25H,3,16-18H2,1-2H3/b27-5-
InChIKeyCHMRJQASUPATFZ-HCEIJDMSSA-N
MW463.59 g/mol
LogP8.09
Rot. Bonds8

About 5-(2,6-difluorophenyl)-2-[4-[4-[[(Z)-1-methoxybut-1-enyl]sulfanylmethyl]phenyl]phenyl]-3,4-dihydro-2H-pyrrole

5-(2,6-difluorophenyl)-2-[4-[4-[[(Z)-1-methoxybut-1-enyl]sulfanylmethyl]phenyl]phenyl]-3,4-dihydro-2H-pyrrole (PubChem CID 142879556) has the molecular formula C28H27F2NOS and a molecular weight of 463.59 g/mol. Its IUPAC name is 5-(2,6-difluorophenyl)-2-[4-[4-[[(Z)-1-methoxybut-1-enyl]sulfanylmethyl]phenyl]phenyl]-3,4-dihydro-2H-pyrrole.

Molecular Properties

Compound Name5-(2,6-difluorophenyl)-2-[4-[4-[[(Z)-1-methoxybut-1-enyl]sulfanylmethyl]phenyl]phenyl]-3,4-dihydro-2H-pyrrole
PubChem CID142879556
Molecular FormulaC28H27F2NOS
Molecular Weight463.59 g/mol
Exact Mass463.18
IUPAC Name5-(2,6-difluorophenyl)-2-[4-[4-[[(Z)-1-methoxybut-1-enyl]sulfanylmethyl]phenyl]phenyl]-3,4-dihydro-2H-pyrrole
SMILESCC/C=C(/OC)SCc1ccc(-c2ccc(C3CCC(c4c(F)cccc4F)=N3)cc2)cc1
InChIInChI=1S/C28H27F2NOS/c1-3-5-27(32-2)33-18-19-8-10-20(11-9-19)21-12-14-22(15-13-21)25-16-17-26(31-25)28-23(29)6-4-7-24(28)30/h4-15,25H,3,16-18H2,1-2H3/b27-5-
InChIKeyCHMRJQASUPATFZ-HCEIJDMSSA-N
XLogP8.09
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.59
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2,6-difluorophenyl)-2-[4-[4-[[(Z)-1-methoxybut-1-enyl]sulfanylmethyl]phenyl]phenyl]-3,4-dihydro-2H-pyrrole?
The IUPAC name of 5-(2,6-difluorophenyl)-2-[4-[4-[[(Z)-1-methoxybut-1-enyl]sulfanylmethyl]phenyl]phenyl]-3,4-dihydro-2H-pyrrole (CID 142879556) is 5-(2,6-difluorophenyl)-2-[4-[4-[[(Z)-1-methoxybut-1-enyl]sulfanylmethyl]phenyl]phenyl]-3,4-dihydro-2H-pyrrole.
What is the SMILES notation for 5-(2,6-difluorophenyl)-2-[4-[4-[[(Z)-1-methoxybut-1-enyl]sulfanylmethyl]phenyl]phenyl]-3,4-dihydro-2H-pyrrole?
The canonical SMILES for 5-(2,6-difluorophenyl)-2-[4-[4-[[(Z)-1-methoxybut-1-enyl]sulfanylmethyl]phenyl]phenyl]-3,4-dihydro-2H-pyrrole is CC/C=C(/OC)SCc1ccc(-c2ccc(C3CCC(c4c(F)cccc4F)=N3)cc2)cc1.
What is the InChIKey of 5-(2,6-difluorophenyl)-2-[4-[4-[[(Z)-1-methoxybut-1-enyl]sulfanylmethyl]phenyl]phenyl]-3,4-dihydro-2H-pyrrole?
The InChIKey is CHMRJQASUPATFZ-HCEIJDMSSA-N. The full InChI is InChI=1S/C28H27F2NOS/c1-3-5-27(32-2)33-18-19-8-10-20(11-9-19)21-12-14-22(15-13-21)25-16-17-26(31-25)28-23(29)6-4-7-24(28)30/h4-15,25H,3,16-18H2,1-2H3/b27-5-.
What are the key properties of 5-(2,6-difluorophenyl)-2-[4-[4-[[(Z)-1-methoxybut-1-enyl]sulfanylmethyl]phenyl]phenyl]-3,4-dihydro-2H-pyrrole?
5-(2,6-difluorophenyl)-2-[4-[4-[[(Z)-1-methoxybut-1-enyl]sulfanylmethyl]phenyl]phenyl]-3,4-dihydro-2H-pyrrole has a molecular weight of 463.59 g/mol, XLogP of 8.09, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-difluorophenyl)-2-[4-[4-[[(Z)-1-methoxybut-1-enyl]sulfanylmethyl]phenyl]phenyl]-3,4-dihydro-2H-pyrrole is sourced from PubChem (CID 142879556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).