1-[2-[4-[7-chloro-3-(4-fluorophenyl)-4-methyl-6-(oxan-2-yloxy)-2H-chromen-2-yl]phenoxy]ethyl]-3-(fluoromethyl)azetidine

About 1-[2-[4-[7-chloro-3-(4-fluorophenyl)-4-methyl-6-(oxan-2-yloxy)-2H-chromen-2-yl]phenoxy]ethyl]-3-(fluoromethyl)azetidine

1-[2-[4-[7-chloro-3-(4-fluorophenyl)-4-methyl-6-(oxan-2-yloxy)-2H-chromen-2-yl]phenoxy]ethyl]-3-(fluoromethyl)azetidine (PubChem CID 121409917) has the molecular formula C33H34ClF2NO4 and a molecular weight of 582.09 g/mol. Its IUPAC name is 1-[2-[4-[7-chloro-3-(4-fluorophenyl)-4-methyl-6-(oxan-2-yloxy)-2H-chromen-2-yl]phenoxy]ethyl]-3-(fluoromethyl)azetidine.

Molecular Properties

Compound Name	1-[2-[4-[7-chloro-3-(4-fluorophenyl)-4-methyl-6-(oxan-2-yloxy)-2H-chromen-2-yl]phenoxy]ethyl]-3-(fluoromethyl)azetidine
PubChem CID	121409917
Molecular Formula	C33H34ClF2NO4
Molecular Weight	582.09 g/mol
Exact Mass	581.21
IUPAC Name	1-[2-[4-[7-chloro-3-(4-fluorophenyl)-4-methyl-6-(oxan-2-yloxy)-2H-chromen-2-yl]phenoxy]ethyl]-3-(fluoromethyl)azetidine
SMILES	CC1=C(c2ccc(F)cc2)C(c2ccc(OCCN3CC(CF)C3)cc2)Oc2cc(Cl)c(OC3CCCCO3)cc21
InChI	InChI=1S/C33H34ClF2NO4/c1-21-27-16-30(40-31-4-2-3-14-39-31)28(34)17-29(27)41-33(32(21)23-5-9-25(36)10-6-23)24-7-11-26(12-8-24)38-15-13-37-19-22(18-35)20-37/h5-12,16-17,22,31,33H,2-4,13-15,18-20H2,1H3
InChIKey	RCWRUPPWHMACME-UHFFFAOYSA-N
XLogP	7.73
TPSA	40.16 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	9
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.09
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[7-chloro-3-(4-fluorophenyl)-4-methyl-6-(oxan-2-yloxy)-2H-chromen-2-yl]phenoxy]ethyl]-3-(fluoromethyl)azetidine?

The IUPAC name of 1-[2-[4-[7-chloro-3-(4-fluorophenyl)-4-methyl-6-(oxan-2-yloxy)-2H-chromen-2-yl]phenoxy]ethyl]-3-(fluoromethyl)azetidine (CID 121409917) is 1-[2-[4-[7-chloro-3-(4-fluorophenyl)-4-methyl-6-(oxan-2-yloxy)-2H-chromen-2-yl]phenoxy]ethyl]-3-(fluoromethyl)azetidine.

What is the SMILES notation for 1-[2-[4-[7-chloro-3-(4-fluorophenyl)-4-methyl-6-(oxan-2-yloxy)-2H-chromen-2-yl]phenoxy]ethyl]-3-(fluoromethyl)azetidine?

The canonical SMILES for 1-[2-[4-[7-chloro-3-(4-fluorophenyl)-4-methyl-6-(oxan-2-yloxy)-2H-chromen-2-yl]phenoxy]ethyl]-3-(fluoromethyl)azetidine is CC1=C(c2ccc(F)cc2)C(c2ccc(OCCN3CC(CF)C3)cc2)Oc2cc(Cl)c(OC3CCCCO3)cc21.

What is the InChIKey of 1-[2-[4-[7-chloro-3-(4-fluorophenyl)-4-methyl-6-(oxan-2-yloxy)-2H-chromen-2-yl]phenoxy]ethyl]-3-(fluoromethyl)azetidine?

The InChIKey is RCWRUPPWHMACME-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34ClF2NO4/c1-21-27-16-30(40-31-4-2-3-14-39-31)28(34)17-29(27)41-33(32(21)23-5-9-25(36)10-6-23)24-7-11-26(12-8-24)38-15-13-37-19-22(18-35)20-37/h5-12,16-17,22,31,33H,2-4,13-15,18-20H2,1H3.

What are the key properties of 1-[2-[4-[7-chloro-3-(4-fluorophenyl)-4-methyl-6-(oxan-2-yloxy)-2H-chromen-2-yl]phenoxy]ethyl]-3-(fluoromethyl)azetidine?

1-[2-[4-[7-chloro-3-(4-fluorophenyl)-4-methyl-6-(oxan-2-yloxy)-2H-chromen-2-yl]phenoxy]ethyl]-3-(fluoromethyl)azetidine has a molecular weight of 582.09 g/mol, XLogP of 7.73, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[7-chloro-3-(4-fluorophenyl)-4-methyl-6-(oxan-2-yloxy)-2H-chromen-2-yl]phenoxy]ethyl]-3-(fluoromethyl)azetidine is sourced from PubChem (CID 121409917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).