bis(1-benzyl-4-[2-(3,4-difluorophenyl)ethenyl]-3,6-dihydro-2H-pyridine);hydrate;dihydrochloride

C40H42Cl2F4N2O — CID 173303356

IUPACbis(1-benzyl-4-[2-(3,4-difluorophenyl)ethenyl]-3,6-dihydro-2H-pyridine);hydrate;dihydrochloride
SMILESCl.Cl.Fc1ccc(C=CC2=CCN(Cc3ccccc3)CC2)cc1F.Fc1ccc(C=CC2=CCN(Cc3ccccc3)CC2)cc1F.O
InChIInChI=1S/2C20H19F2N.2ClH.H2O/c2*21-19-9-8-17(14-20(19)22)7-6-16-10-12-23(13-11-16)15-18-4-2-1-3-5-18;;;/h2*1-10,14H,11-13,15H2;2*1H;1H2
InChIKeyDGXHIXCMGIPOFH-UHFFFAOYSA-N
MW713.69 g/mol
LogP9.64
Rot. Bonds8

About bis(1-benzyl-4-[2-(3,4-difluorophenyl)ethenyl]-3,6-dihydro-2H-pyridine);hydrate;dihydrochloride

bis(1-benzyl-4-[2-(3,4-difluorophenyl)ethenyl]-3,6-dihydro-2H-pyridine);hydrate;dihydrochloride (PubChem CID 173303356) has the molecular formula C40H42Cl2F4N2O and a molecular weight of 713.69 g/mol. Its IUPAC name is bis(1-benzyl-4-[2-(3,4-difluorophenyl)ethenyl]-3,6-dihydro-2H-pyridine);hydrate;dihydrochloride.

Molecular Properties

Compound Namebis(1-benzyl-4-[2-(3,4-difluorophenyl)ethenyl]-3,6-dihydro-2H-pyridine);hydrate;dihydrochloride
PubChem CID173303356
Molecular FormulaC40H42Cl2F4N2O
Molecular Weight713.69 g/mol
Exact Mass712.26
IUPAC Namebis(1-benzyl-4-[2-(3,4-difluorophenyl)ethenyl]-3,6-dihydro-2H-pyridine);hydrate;dihydrochloride
SMILESCl.Cl.Fc1ccc(C=CC2=CCN(Cc3ccccc3)CC2)cc1F.Fc1ccc(C=CC2=CCN(Cc3ccccc3)CC2)cc1F.O
InChIInChI=1S/2C20H19F2N.2ClH.H2O/c2*21-19-9-8-17(14-20(19)22)7-6-16-10-12-23(13-11-16)15-18-4-2-1-3-5-18;;;/h2*1-10,14H,11-13,15H2;2*1H;1H2
InChIKeyDGXHIXCMGIPOFH-UHFFFAOYSA-N
XLogP9.64
TPSA37.98 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.69
LogP ≤ 59.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-benzyl-4-[2-(4-fluorophenyl)ethenyl]-3,6-dihydro-2H-pyridine
CID 54324538
1-benzyl-4-(2-phenylethenyl)-3,6-dihydro-2H-pyridine
CID 54506331
1-[(4-fluorophenyl)methyl]-4-[(E)-2-phenylethenyl]-3,6-dihydro-2H-pyridine
CID 67583405
5-[2-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)ethenyl]-1-methylindole
CID 54335100
1-benzyl-4-[(E)-2-(4-methoxyphenyl)ethenyl]-3,6-dihydro-2H-pyridine
CID 1376754
1-benzyl-4-[2-(3-methoxyphenyl)ethenyl]-3,6-dihydro-2H-pyridine
CID 67583435
1-benzyl-4-[(E)-2-thiophen-3-ylethenyl]-3,6-dihydro-2H-pyridine
CID 67582460
1-[(3-methoxyphenyl)methyl]-4-[(E)-2-phenylethenyl]-3,6-dihydro-2H-pyridine
CID 15818890
1-benzyl-4-(2-fluoro-4-methoxyphenyl)-3,6-dihydro-2H-pyridine
CID 67065996
1-(1-benzofuran-3-ylmethyl)-4-(2-phenylethenyl)-3,6-dihydro-2H-pyridine
CID 67710346
(E)-1-(4-benzylpiperazin-1-yl)-3-(3-chloro-4-fluorophenyl)prop-2-en-1-one
CID 9338593
4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-(1-benzofuran-3-ylmethyl)-3,6-dihydro-2H-pyridine
CID 22914752

Frequently Asked Questions

What is the IUPAC name of bis(1-benzyl-4-[2-(3,4-difluorophenyl)ethenyl]-3,6-dihydro-2H-pyridine);hydrate;dihydrochloride?
The IUPAC name of bis(1-benzyl-4-[2-(3,4-difluorophenyl)ethenyl]-3,6-dihydro-2H-pyridine);hydrate;dihydrochloride (CID 173303356) is bis(1-benzyl-4-[2-(3,4-difluorophenyl)ethenyl]-3,6-dihydro-2H-pyridine);hydrate;dihydrochloride.
What is the SMILES notation for bis(1-benzyl-4-[2-(3,4-difluorophenyl)ethenyl]-3,6-dihydro-2H-pyridine);hydrate;dihydrochloride?
The canonical SMILES for bis(1-benzyl-4-[2-(3,4-difluorophenyl)ethenyl]-3,6-dihydro-2H-pyridine);hydrate;dihydrochloride is Cl.Cl.Fc1ccc(C=CC2=CCN(Cc3ccccc3)CC2)cc1F.Fc1ccc(C=CC2=CCN(Cc3ccccc3)CC2)cc1F.O.
What is the InChIKey of bis(1-benzyl-4-[2-(3,4-difluorophenyl)ethenyl]-3,6-dihydro-2H-pyridine);hydrate;dihydrochloride?
The InChIKey is DGXHIXCMGIPOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H19F2N.2ClH.H2O/c2*21-19-9-8-17(14-20(19)22)7-6-16-10-12-23(13-11-16)15-18-4-2-1-3-5-18;;;/h2*1-10,14H,11-13,15H2;2*1H;1H2.
What are the key properties of bis(1-benzyl-4-[2-(3,4-difluorophenyl)ethenyl]-3,6-dihydro-2H-pyridine);hydrate;dihydrochloride?
bis(1-benzyl-4-[2-(3,4-difluorophenyl)ethenyl]-3,6-dihydro-2H-pyridine);hydrate;dihydrochloride has a molecular weight of 713.69 g/mol, XLogP of 9.64, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-benzyl-4-[2-(3,4-difluorophenyl)ethenyl]-3,6-dihydro-2H-pyridine);hydrate;dihydrochloride is sourced from PubChem (CID 173303356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).