1-[[4-[4-(3-chloro-2-fluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]phenyl]methyl]-3-methylazetidine

C30H35ClFNO — CID 144858209

IUPAC1-[[4-[4-(3-chloro-2-fluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]phenyl]methyl]-3-methylazetidine
SMILESCc1ccc(CC(CCCOc2ccc(CN3CC(C)C3)cc2)c2cccc(Cl)c2F)cc1C
InChIInChI=1S/C30H35ClFNO/c1-21-18-33(19-21)20-24-11-13-27(14-12-24)34-15-5-6-26(28-7-4-8-29(31)30(28)32)17-25-10-9-22(2)23(3)16-25/h4,7-14,16,21,26H,5-6,15,17-20H2,1-3H3
InChIKeyHLCNRURSPSFXDV-UHFFFAOYSA-N
MW480.07 g/mol
LogP7.73
Rot. Bonds10

About 1-[[4-[4-(3-chloro-2-fluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]phenyl]methyl]-3-methylazetidine

1-[[4-[4-(3-chloro-2-fluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]phenyl]methyl]-3-methylazetidine (PubChem CID 144858209) has the molecular formula C30H35ClFNO and a molecular weight of 480.07 g/mol. Its IUPAC name is 1-[[4-[4-(3-chloro-2-fluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]phenyl]methyl]-3-methylazetidine.

Molecular Properties

Compound Name1-[[4-[4-(3-chloro-2-fluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]phenyl]methyl]-3-methylazetidine
PubChem CID144858209
Molecular FormulaC30H35ClFNO
Molecular Weight480.07 g/mol
Exact Mass479.24
IUPAC Name1-[[4-[4-(3-chloro-2-fluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]phenyl]methyl]-3-methylazetidine
SMILESCc1ccc(CC(CCCOc2ccc(CN3CC(C)C3)cc2)c2cccc(Cl)c2F)cc1C
InChIInChI=1S/C30H35ClFNO/c1-21-18-33(19-21)20-24-11-13-27(14-12-24)34-15-5-6-26(28-7-4-8-29(31)30(28)32)17-25-10-9-22(2)23(3)16-25/h4,7-14,16,21,26H,5-6,15,17-20H2,1-3H3
InChIKeyHLCNRURSPSFXDV-UHFFFAOYSA-N
XLogP7.73
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.07
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[4-(3-chloro-2-fluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]phenyl]methyl]-3-methylazetidine?
The IUPAC name of 1-[[4-[4-(3-chloro-2-fluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]phenyl]methyl]-3-methylazetidine (CID 144858209) is 1-[[4-[4-(3-chloro-2-fluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]phenyl]methyl]-3-methylazetidine.
What is the SMILES notation for 1-[[4-[4-(3-chloro-2-fluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]phenyl]methyl]-3-methylazetidine?
The canonical SMILES for 1-[[4-[4-(3-chloro-2-fluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]phenyl]methyl]-3-methylazetidine is Cc1ccc(CC(CCCOc2ccc(CN3CC(C)C3)cc2)c2cccc(Cl)c2F)cc1C.
What is the InChIKey of 1-[[4-[4-(3-chloro-2-fluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]phenyl]methyl]-3-methylazetidine?
The InChIKey is HLCNRURSPSFXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClFNO/c1-21-18-33(19-21)20-24-11-13-27(14-12-24)34-15-5-6-26(28-7-4-8-29(31)30(28)32)17-25-10-9-22(2)23(3)16-25/h4,7-14,16,21,26H,5-6,15,17-20H2,1-3H3.
What are the key properties of 1-[[4-[4-(3-chloro-2-fluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]phenyl]methyl]-3-methylazetidine?
1-[[4-[4-(3-chloro-2-fluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]phenyl]methyl]-3-methylazetidine has a molecular weight of 480.07 g/mol, XLogP of 7.73, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[4-(3-chloro-2-fluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]phenyl]methyl]-3-methylazetidine is sourced from PubChem (CID 144858209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).