1-[4-(3,3-diethoxypropyl)phenyl]-4-[4-[2-(5-methoxy-2,2-dimethyl-1,3-dioxan-5-yl)ethyl]phenyl]azetidin-2-one;1-(4-fluorophenyl)propyl acetate

About 1-[4-(3,3-diethoxypropyl)phenyl]-4-[4-[2-(5-methoxy-2,2-dimethyl-1,3-dioxan-5-yl)ethyl]phenyl]azetidin-2-one;1-(4-fluorophenyl)propyl acetate

1-[4-(3,3-diethoxypropyl)phenyl]-4-[4-[2-(5-methoxy-2,2-dimethyl-1,3-dioxan-5-yl)ethyl]phenyl]azetidin-2-one;1-(4-fluorophenyl)propyl acetate (PubChem CID 143721623) has the molecular formula C42H56FNO8 and a molecular weight of 721.91 g/mol. Its IUPAC name is 1-[4-(3,3-diethoxypropyl)phenyl]-4-[4-[2-(5-methoxy-2,2-dimethyl-1,3-dioxan-5-yl)ethyl]phenyl]azetidin-2-one;1-(4-fluorophenyl)propyl acetate.

Molecular Properties

Compound Name	1-[4-(3,3-diethoxypropyl)phenyl]-4-[4-[2-(5-methoxy-2,2-dimethyl-1,3-dioxan-5-yl)ethyl]phenyl]azetidin-2-one;1-(4-fluorophenyl)propyl acetate
PubChem CID	143721623
Molecular Formula	C42H56FNO8
Molecular Weight	721.91 g/mol
Exact Mass	721.40
IUPAC Name	1-[4-(3,3-diethoxypropyl)phenyl]-4-[4-[2-(5-methoxy-2,2-dimethyl-1,3-dioxan-5-yl)ethyl]phenyl]azetidin-2-one;1-(4-fluorophenyl)propyl acetate
SMILES	CCC(OC(C)=O)c1ccc(F)cc1.CCOC(CCc1ccc(N2C(=O)CC2c2ccc(CCC3(OC)COC(C)(C)OC3)cc2)cc1)OCC
InChI	InChI=1S/C31H43NO6.C11H13FO2/c1-6-35-29(36-7-2)17-12-23-10-15-26(16-11-23)32-27(20-28(32)33)25-13-8-24(9-14-25)18-19-31(34-5)21-37-30(3,4)38-22-31;1-3-11(14-8(2)13)9-4-6-10(12)7-5-9/h8-11,13-16,27,29H,6-7,12,17-22H2,1-5H3;4-7,11H,3H2,1-2H3
InChIKey	XZCVZOVZQZUKQE-UHFFFAOYSA-N
XLogP	8.44
TPSA	92.76 Å²
H-Bond Donors
H-Bond Acceptors	8
Rotatable Bonds	16
Heavy Atoms	52
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.91
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,3-diethoxypropyl)phenyl]-4-[4-[2-(5-methoxy-2,2-dimethyl-1,3-dioxan-5-yl)ethyl]phenyl]azetidin-2-one;1-(4-fluorophenyl)propyl acetate?

The IUPAC name of 1-[4-(3,3-diethoxypropyl)phenyl]-4-[4-[2-(5-methoxy-2,2-dimethyl-1,3-dioxan-5-yl)ethyl]phenyl]azetidin-2-one;1-(4-fluorophenyl)propyl acetate (CID 143721623) is 1-[4-(3,3-diethoxypropyl)phenyl]-4-[4-[2-(5-methoxy-2,2-dimethyl-1,3-dioxan-5-yl)ethyl]phenyl]azetidin-2-one;1-(4-fluorophenyl)propyl acetate.

What is the SMILES notation for 1-[4-(3,3-diethoxypropyl)phenyl]-4-[4-[2-(5-methoxy-2,2-dimethyl-1,3-dioxan-5-yl)ethyl]phenyl]azetidin-2-one;1-(4-fluorophenyl)propyl acetate?

The canonical SMILES for 1-[4-(3,3-diethoxypropyl)phenyl]-4-[4-[2-(5-methoxy-2,2-dimethyl-1,3-dioxan-5-yl)ethyl]phenyl]azetidin-2-one;1-(4-fluorophenyl)propyl acetate is CCC(OC(C)=O)c1ccc(F)cc1.CCOC(CCc1ccc(N2C(=O)CC2c2ccc(CCC3(OC)COC(C)(C)OC3)cc2)cc1)OCC.

What is the InChIKey of 1-[4-(3,3-diethoxypropyl)phenyl]-4-[4-[2-(5-methoxy-2,2-dimethyl-1,3-dioxan-5-yl)ethyl]phenyl]azetidin-2-one;1-(4-fluorophenyl)propyl acetate?

The InChIKey is XZCVZOVZQZUKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43NO6.C11H13FO2/c1-6-35-29(36-7-2)17-12-23-10-15-26(16-11-23)32-27(20-28(32)33)25-13-8-24(9-14-25)18-19-31(34-5)21-37-30(3,4)38-22-31;1-3-11(14-8(2)13)9-4-6-10(12)7-5-9/h8-11,13-16,27,29H,6-7,12,17-22H2,1-5H3;4-7,11H,3H2,1-2H3.

What are the key properties of 1-[4-(3,3-diethoxypropyl)phenyl]-4-[4-[2-(5-methoxy-2,2-dimethyl-1,3-dioxan-5-yl)ethyl]phenyl]azetidin-2-one;1-(4-fluorophenyl)propyl acetate?

1-[4-(3,3-diethoxypropyl)phenyl]-4-[4-[2-(5-methoxy-2,2-dimethyl-1,3-dioxan-5-yl)ethyl]phenyl]azetidin-2-one;1-(4-fluorophenyl)propyl acetate has a molecular weight of 721.91 g/mol, XLogP of 8.44, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(3,3-diethoxypropyl)phenyl]-4-[4-[2-(5-methoxy-2,2-dimethyl-1,3-dioxan-5-yl)ethyl]phenyl]azetidin-2-one;1-(4-fluorophenyl)propyl acetate is sourced from PubChem (CID 143721623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).