chlorobenzene;2-[2-[(4-fluorophenyl)methyl]-3-oxomorpholin-4-yl]pentanal

C28H30Cl2FNO3 — CID 144688289

IUPACchlorobenzene;2-[2-[(4-fluorophenyl)methyl]-3-oxomorpholin-4-yl]pentanal
SMILESCCCC(C=O)N1CCOC(Cc2ccc(F)cc2)C1=O.Clc1ccccc1.Clc1ccccc1
InChIInChI=1S/C16H20FNO3.2C6H5Cl/c1-2-3-14(11-19)18-8-9-21-15(16(18)20)10-12-4-6-13(17)7-5-12;2*7-6-4-2-1-3-5-6/h4-7,11,14-15H,2-3,8-10H2,1H3;2*1-5H
InChIKeyYKKFYXNYBQLSMS-UHFFFAOYSA-N
MW518.46 g/mol
LogP6.64
Rot. Bonds6

About chlorobenzene;2-[2-[(4-fluorophenyl)methyl]-3-oxomorpholin-4-yl]pentanal

chlorobenzene;2-[2-[(4-fluorophenyl)methyl]-3-oxomorpholin-4-yl]pentanal (PubChem CID 144688289) has the molecular formula C28H30Cl2FNO3 and a molecular weight of 518.46 g/mol. Its IUPAC name is chlorobenzene;2-[2-[(4-fluorophenyl)methyl]-3-oxomorpholin-4-yl]pentanal.

Molecular Properties

Compound Namechlorobenzene;2-[2-[(4-fluorophenyl)methyl]-3-oxomorpholin-4-yl]pentanal
PubChem CID144688289
Molecular FormulaC28H30Cl2FNO3
Molecular Weight518.46 g/mol
Exact Mass517.16
IUPAC Namechlorobenzene;2-[2-[(4-fluorophenyl)methyl]-3-oxomorpholin-4-yl]pentanal
SMILESCCCC(C=O)N1CCOC(Cc2ccc(F)cc2)C1=O.Clc1ccccc1.Clc1ccccc1
InChIInChI=1S/C16H20FNO3.2C6H5Cl/c1-2-3-14(11-19)18-8-9-21-15(16(18)20)10-12-4-6-13(17)7-5-12;2*7-6-4-2-1-3-5-6/h4-7,11,14-15H,2-3,8-10H2,1H3;2*1-5H
InChIKeyYKKFYXNYBQLSMS-UHFFFAOYSA-N
XLogP6.64
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.46
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of chlorobenzene;2-[2-[(4-fluorophenyl)methyl]-3-oxomorpholin-4-yl]pentanal?
The IUPAC name of chlorobenzene;2-[2-[(4-fluorophenyl)methyl]-3-oxomorpholin-4-yl]pentanal (CID 144688289) is chlorobenzene;2-[2-[(4-fluorophenyl)methyl]-3-oxomorpholin-4-yl]pentanal.
What is the SMILES notation for chlorobenzene;2-[2-[(4-fluorophenyl)methyl]-3-oxomorpholin-4-yl]pentanal?
The canonical SMILES for chlorobenzene;2-[2-[(4-fluorophenyl)methyl]-3-oxomorpholin-4-yl]pentanal is CCCC(C=O)N1CCOC(Cc2ccc(F)cc2)C1=O.Clc1ccccc1.Clc1ccccc1.
What is the InChIKey of chlorobenzene;2-[2-[(4-fluorophenyl)methyl]-3-oxomorpholin-4-yl]pentanal?
The InChIKey is YKKFYXNYBQLSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO3.2C6H5Cl/c1-2-3-14(11-19)18-8-9-21-15(16(18)20)10-12-4-6-13(17)7-5-12;2*7-6-4-2-1-3-5-6/h4-7,11,14-15H,2-3,8-10H2,1H3;2*1-5H.
What are the key properties of chlorobenzene;2-[2-[(4-fluorophenyl)methyl]-3-oxomorpholin-4-yl]pentanal?
chlorobenzene;2-[2-[(4-fluorophenyl)methyl]-3-oxomorpholin-4-yl]pentanal has a molecular weight of 518.46 g/mol, XLogP of 6.64, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for chlorobenzene;2-[2-[(4-fluorophenyl)methyl]-3-oxomorpholin-4-yl]pentanal is sourced from PubChem (CID 144688289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).