4-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-5-(4-fluorophenyl)-1,3-dioxol-2-one;hydrochloride

C22H20Cl2FNO3 — CID 70593621

IUPAC4-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-5-(4-fluorophenyl)-1,3-dioxol-2-one;hydrochloride
SMILESCl.O=c1oc(CCN2CC=C(c3ccc(Cl)cc3)CC2)c(-c2ccc(F)cc2)o1
InChIInChI=1S/C22H19ClFNO3.ClH/c23-18-5-1-15(2-6-18)16-9-12-25(13-10-16)14-11-20-21(28-22(26)27-20)17-3-7-19(24)8-4-17;/h1-9H,10-14H2;1H
InChIKeyVMFYHTPXQMNZSR-UHFFFAOYSA-N
MW436.31 g/mol
LogP5.45
Rot. Bonds5

About 4-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-5-(4-fluorophenyl)-1,3-dioxol-2-one;hydrochloride

4-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-5-(4-fluorophenyl)-1,3-dioxol-2-one;hydrochloride (PubChem CID 70593621) has the molecular formula C22H20Cl2FNO3 and a molecular weight of 436.31 g/mol. Its IUPAC name is 4-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-5-(4-fluorophenyl)-1,3-dioxol-2-one;hydrochloride.

Molecular Properties

Compound Name4-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-5-(4-fluorophenyl)-1,3-dioxol-2-one;hydrochloride
PubChem CID70593621
Molecular FormulaC22H20Cl2FNO3
Molecular Weight436.31 g/mol
Exact Mass435.08
IUPAC Name4-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-5-(4-fluorophenyl)-1,3-dioxol-2-one;hydrochloride
SMILESCl.O=c1oc(CCN2CC=C(c3ccc(Cl)cc3)CC2)c(-c2ccc(F)cc2)o1
InChIInChI=1S/C22H19ClFNO3.ClH/c23-18-5-1-15(2-6-18)16-9-12-25(13-10-16)14-11-20-21(28-22(26)27-20)17-3-7-19(24)8-4-17;/h1-9H,10-14H2;1H
InChIKeyVMFYHTPXQMNZSR-UHFFFAOYSA-N
XLogP5.45
TPSA46.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.31
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-5-(4-fluorophenyl)-1,3-dioxol-2-one;hydrochloride?
The IUPAC name of 4-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-5-(4-fluorophenyl)-1,3-dioxol-2-one;hydrochloride (CID 70593621) is 4-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-5-(4-fluorophenyl)-1,3-dioxol-2-one;hydrochloride.
What is the SMILES notation for 4-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-5-(4-fluorophenyl)-1,3-dioxol-2-one;hydrochloride?
The canonical SMILES for 4-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-5-(4-fluorophenyl)-1,3-dioxol-2-one;hydrochloride is Cl.O=c1oc(CCN2CC=C(c3ccc(Cl)cc3)CC2)c(-c2ccc(F)cc2)o1.
What is the InChIKey of 4-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-5-(4-fluorophenyl)-1,3-dioxol-2-one;hydrochloride?
The InChIKey is VMFYHTPXQMNZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFNO3.ClH/c23-18-5-1-15(2-6-18)16-9-12-25(13-10-16)14-11-20-21(28-22(26)27-20)17-3-7-19(24)8-4-17;/h1-9H,10-14H2;1H.
What are the key properties of 4-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-5-(4-fluorophenyl)-1,3-dioxol-2-one;hydrochloride?
4-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-5-(4-fluorophenyl)-1,3-dioxol-2-one;hydrochloride has a molecular weight of 436.31 g/mol, XLogP of 5.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-5-(4-fluorophenyl)-1,3-dioxol-2-one;hydrochloride is sourced from PubChem (CID 70593621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).