2-[2-chloro-5-(2-oxo-1-phenylethyl)phenyl]-3-fluoro-4-(2-methoxyethoxy)benzonitrile;ethane

C26H25ClFNO3 — CID 172604754

IUPAC2-[2-chloro-5-(2-oxo-1-phenylethyl)phenyl]-3-fluoro-4-(2-methoxyethoxy)benzonitrile;ethane
SMILESCC.COCCOc1ccc(C#N)c(-c2cc(C(C=O)c3ccccc3)ccc2Cl)c1F
InChIInChI=1S/C24H19ClFNO3.C2H6/c1-29-11-12-30-22-10-8-18(14-27)23(24(22)26)19-13-17(7-9-21(19)25)20(15-28)16-5-3-2-4-6-16;1-2/h2-10,13,15,20H,11-12H2,1H3;1-2H3
InChIKeyLVPAFHHWAXTORU-UHFFFAOYSA-N
MW453.94 g/mol
LogP6.40
Rot. Bonds8

About 2-[2-chloro-5-(2-oxo-1-phenylethyl)phenyl]-3-fluoro-4-(2-methoxyethoxy)benzonitrile;ethane

2-[2-chloro-5-(2-oxo-1-phenylethyl)phenyl]-3-fluoro-4-(2-methoxyethoxy)benzonitrile;ethane (PubChem CID 172604754) has the molecular formula C26H25ClFNO3 and a molecular weight of 453.94 g/mol. Its IUPAC name is 2-[2-chloro-5-(2-oxo-1-phenylethyl)phenyl]-3-fluoro-4-(2-methoxyethoxy)benzonitrile;ethane.

Molecular Properties

Compound Name2-[2-chloro-5-(2-oxo-1-phenylethyl)phenyl]-3-fluoro-4-(2-methoxyethoxy)benzonitrile;ethane
PubChem CID172604754
Molecular FormulaC26H25ClFNO3
Molecular Weight453.94 g/mol
Exact Mass453.15
IUPAC Name2-[2-chloro-5-(2-oxo-1-phenylethyl)phenyl]-3-fluoro-4-(2-methoxyethoxy)benzonitrile;ethane
SMILESCC.COCCOc1ccc(C#N)c(-c2cc(C(C=O)c3ccccc3)ccc2Cl)c1F
InChIInChI=1S/C24H19ClFNO3.C2H6/c1-29-11-12-30-22-10-8-18(14-27)23(24(22)26)19-13-17(7-9-21(19)25)20(15-28)16-5-3-2-4-6-16;1-2/h2-10,13,15,20H,11-12H2,1H3;1-2H3
InChIKeyLVPAFHHWAXTORU-UHFFFAOYSA-N
XLogP6.40
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.94
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2,4-dichloro-5-[2-[(4-methylcyclohexyl)amino]-1-phenylethyl]phenyl]-3-fluoro-4-(2-methoxyethoxy)benzonitrile
CID 172605043
2-[5-(2-amino-1-phenylethyl)-2-chlorophenyl]-3,4-difluorobenzonitrile
CID 172604169
2,3-difluoro-4-(2-methoxyethoxy)benzonitrile
CID 167407689
2-[2-chloro-5-[1-hydroxy-1-phenyl-2-(propan-2-ylamino)ethyl]phenyl]-3-fluoro-4-(2-methoxyethoxy)benzaldehyde
CID 172604108
2-[2-chloro-5-[2-[(4-hydroxy-4-methylcyclohexyl)amino]-1-phenylethyl]phenyl]-3-fluoro-4-(2-methoxyethoxy)benzamide
CID 172604925
2-[2-chloro-5-[1-cyclohexa-1,5-dien-3-yn-1-yl-2-[(2-hydroxy-2-methylpropyl)amino]ethyl]phenyl]-3-fluoro-4-(2-methoxyethoxy)benzoic acid
CID 172605040
2-[5-(2-amino-1-phenylethyl)-2-chlorophenyl]-3,4-difluorobenzonitrile;tert-butyl N-cyclohexylcarbamate
CID 172604168
2-[2-chloro-5-(2-phenyloxiran-2-yl)phenyl]-4-(difluoromethoxy)-3-fluorobenzonitrile
CID 172604635
2-bromo-3-fluoro-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzonitrile
CID 107534437
methyl 3-cyano-4-(2-methoxyethoxy)benzoate
CID 163228135
2-[3-(2-ethynyl-6-fluorophenyl)-4-methylphenyl]-2-phenylacetaldehyde;propane
CID 172605048
2-[3-(2-ethynyl-6-fluorophenyl)-4-methylphenyl]-2-phenylacetaldehyde
CID 172605049

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-5-(2-oxo-1-phenylethyl)phenyl]-3-fluoro-4-(2-methoxyethoxy)benzonitrile;ethane?
The IUPAC name of 2-[2-chloro-5-(2-oxo-1-phenylethyl)phenyl]-3-fluoro-4-(2-methoxyethoxy)benzonitrile;ethane (CID 172604754) is 2-[2-chloro-5-(2-oxo-1-phenylethyl)phenyl]-3-fluoro-4-(2-methoxyethoxy)benzonitrile;ethane.
What is the SMILES notation for 2-[2-chloro-5-(2-oxo-1-phenylethyl)phenyl]-3-fluoro-4-(2-methoxyethoxy)benzonitrile;ethane?
The canonical SMILES for 2-[2-chloro-5-(2-oxo-1-phenylethyl)phenyl]-3-fluoro-4-(2-methoxyethoxy)benzonitrile;ethane is CC.COCCOc1ccc(C#N)c(-c2cc(C(C=O)c3ccccc3)ccc2Cl)c1F.
What is the InChIKey of 2-[2-chloro-5-(2-oxo-1-phenylethyl)phenyl]-3-fluoro-4-(2-methoxyethoxy)benzonitrile;ethane?
The InChIKey is LVPAFHHWAXTORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClFNO3.C2H6/c1-29-11-12-30-22-10-8-18(14-27)23(24(22)26)19-13-17(7-9-21(19)25)20(15-28)16-5-3-2-4-6-16;1-2/h2-10,13,15,20H,11-12H2,1H3;1-2H3.
What are the key properties of 2-[2-chloro-5-(2-oxo-1-phenylethyl)phenyl]-3-fluoro-4-(2-methoxyethoxy)benzonitrile;ethane?
2-[2-chloro-5-(2-oxo-1-phenylethyl)phenyl]-3-fluoro-4-(2-methoxyethoxy)benzonitrile;ethane has a molecular weight of 453.94 g/mol, XLogP of 6.40, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-5-(2-oxo-1-phenylethyl)phenyl]-3-fluoro-4-(2-methoxyethoxy)benzonitrile;ethane is sourced from PubChem (CID 172604754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).