2-(2-chlorophenyl)-3-[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]prop-2-enenitrile

C26H17ClFNO — CID 5252676

IUPAC2-(2-chlorophenyl)-3-[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]prop-2-enenitrile
SMILESN#CC(=Cc1c(OCc2ccc(F)cc2)ccc2ccccc12)c1ccccc1Cl
InChIInChI=1S/C26H17ClFNO/c27-25-8-4-3-7-23(25)20(16-29)15-24-22-6-2-1-5-19(22)11-14-26(24)30-17-18-9-12-21(28)13-10-18/h1-15H,17H2
InChIKeyAODWZYVJJBAGLN-UHFFFAOYSA-N
MW413.88 g/mol
LogP7.28
Rot. Bonds5

About 2-(2-chlorophenyl)-3-[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]prop-2-enenitrile

2-(2-chlorophenyl)-3-[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]prop-2-enenitrile (PubChem CID 5252676) has the molecular formula C26H17ClFNO and a molecular weight of 413.88 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-3-[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]prop-2-enenitrile.

Molecular Properties

Compound Name2-(2-chlorophenyl)-3-[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]prop-2-enenitrile
PubChem CID5252676
Molecular FormulaC26H17ClFNO
Molecular Weight413.88 g/mol
Exact Mass413.10
IUPAC Name2-(2-chlorophenyl)-3-[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]prop-2-enenitrile
SMILESN#CC(=Cc1c(OCc2ccc(F)cc2)ccc2ccccc12)c1ccccc1Cl
InChIInChI=1S/C26H17ClFNO/c27-25-8-4-3-7-23(25)20(16-29)15-24-22-6-2-1-5-19(22)11-14-26(24)30-17-18-9-12-21(28)13-10-18/h1-15H,17H2
InChIKeyAODWZYVJJBAGLN-UHFFFAOYSA-N
XLogP7.28
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.88
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chlorophenyl)-3-[2-[(4-iodophenyl)methoxy]phenyl]prop-2-enenitrile
CID 4640498
2-(2-chlorophenyl)-3-[3,5-dichloro-4-(naphthalen-2-ylmethoxy)phenyl]prop-2-enenitrile
CID 5105392
(Z)-2-cyano-3-[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126248551
(E)-3-[2-[(2,4-dichlorophenyl)methoxy]naphthalen-1-yl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 126398125
(E)-2-benzoyl-3-[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]prop-2-enenitrile
CID 21381904
3-[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 3958838
[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methanol
CID 964391
3-[3-bromo-4-[(4-iodophenyl)methoxy]phenyl]-2-(2-chlorophenyl)prop-2-enenitrile
CID 4563145
2-(2-chlorophenyl)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 5133631
3-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 4534083
3-[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]-2-(2-chlorophenyl)prop-2-enenitrile
CID 5201506
(E)-3-[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]-2-cyanoprop-2-enamide
CID 6001143

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-3-[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]prop-2-enenitrile?
The IUPAC name of 2-(2-chlorophenyl)-3-[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]prop-2-enenitrile (CID 5252676) is 2-(2-chlorophenyl)-3-[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]prop-2-enenitrile.
What is the SMILES notation for 2-(2-chlorophenyl)-3-[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]prop-2-enenitrile?
The canonical SMILES for 2-(2-chlorophenyl)-3-[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]prop-2-enenitrile is N#CC(=Cc1c(OCc2ccc(F)cc2)ccc2ccccc12)c1ccccc1Cl.
What is the InChIKey of 2-(2-chlorophenyl)-3-[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]prop-2-enenitrile?
The InChIKey is AODWZYVJJBAGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17ClFNO/c27-25-8-4-3-7-23(25)20(16-29)15-24-22-6-2-1-5-19(22)11-14-26(24)30-17-18-9-12-21(28)13-10-18/h1-15H,17H2.
What are the key properties of 2-(2-chlorophenyl)-3-[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]prop-2-enenitrile?
2-(2-chlorophenyl)-3-[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]prop-2-enenitrile has a molecular weight of 413.88 g/mol, XLogP of 7.28, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-3-[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]prop-2-enenitrile is sourced from PubChem (CID 5252676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).