4-chloro-2-[(4-propan-2-ylphenyl)methoxy]benzonitrile

C17H16ClNO — CID 114322730

IUPAC4-chloro-2-[(4-propan-2-ylphenyl)methoxy]benzonitrile
SMILESCC(C)c1ccc(COc2cc(Cl)ccc2C#N)cc1
InChIInChI=1S/C17H16ClNO/c1-12(2)14-5-3-13(4-6-14)11-20-17-9-16(18)8-7-15(17)10-19/h3-9,12H,11H2,1-2H3
InChIKeyWWBVBDCGELNVSC-UHFFFAOYSA-N
MW285.77 g/mol
LogP4.91
Rot. Bonds4

About 4-chloro-2-[(4-propan-2-ylphenyl)methoxy]benzonitrile

4-chloro-2-[(4-propan-2-ylphenyl)methoxy]benzonitrile (PubChem CID 114322730) has the molecular formula C17H16ClNO and a molecular weight of 285.77 g/mol. Its IUPAC name is 4-chloro-2-[(4-propan-2-ylphenyl)methoxy]benzonitrile.

Molecular Properties

Compound Name4-chloro-2-[(4-propan-2-ylphenyl)methoxy]benzonitrile
PubChem CID114322730
Molecular FormulaC17H16ClNO
Molecular Weight285.77 g/mol
Exact Mass285.09
IUPAC Name4-chloro-2-[(4-propan-2-ylphenyl)methoxy]benzonitrile
SMILESCC(C)c1ccc(COc2cc(Cl)ccc2C#N)cc1
InChIInChI=1S/C17H16ClNO/c1-12(2)14-5-3-13(4-6-14)11-20-17-9-16(18)8-7-15(17)10-19/h3-9,12H,11H2,1-2H3
InChIKeyWWBVBDCGELNVSC-UHFFFAOYSA-N
XLogP4.91
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.77
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-aminophenyl)methoxy]-4-chlorobenzonitrile
CID 63082961
4-chloro-2-[(4-cyanophenyl)methoxy]benzonitrile
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CID 113277305
4-chloro-2-[[4-(hydroxymethyl)phenyl]methoxy]benzonitrile
CID 112630475
5-[(5-chloro-2-cyanophenoxy)methyl]-2-fluorobenzonitrile
CID 103768202
4-chloro-2-[(3,5-dimethylphenyl)methoxy]benzonitrile
CID 114322735
2-[4-[(5-chloro-2-cyanophenoxy)methyl]phenyl]acetic acid
CID 105345008
4-chloro-2-ethoxybenzonitrile
CID 22721189
4-chloro-2-(chloromethoxy)benzonitrile
CID 130564109
4-chloro-2-[(2,5-dichlorophenyl)methoxy]benzonitrile
CID 114322743
(1S)-1-[5-chloro-2-[(4-propan-2-ylphenyl)methoxy]phenyl]ethanol
CID 78944255
4-chloro-2-(1,2-oxazol-4-ylmethoxy)benzonitrile
CID 114322638

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(4-propan-2-ylphenyl)methoxy]benzonitrile?
The IUPAC name of 4-chloro-2-[(4-propan-2-ylphenyl)methoxy]benzonitrile (CID 114322730) is 4-chloro-2-[(4-propan-2-ylphenyl)methoxy]benzonitrile.
What is the SMILES notation for 4-chloro-2-[(4-propan-2-ylphenyl)methoxy]benzonitrile?
The canonical SMILES for 4-chloro-2-[(4-propan-2-ylphenyl)methoxy]benzonitrile is CC(C)c1ccc(COc2cc(Cl)ccc2C#N)cc1.
What is the InChIKey of 4-chloro-2-[(4-propan-2-ylphenyl)methoxy]benzonitrile?
The InChIKey is WWBVBDCGELNVSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO/c1-12(2)14-5-3-13(4-6-14)11-20-17-9-16(18)8-7-15(17)10-19/h3-9,12H,11H2,1-2H3.
What are the key properties of 4-chloro-2-[(4-propan-2-ylphenyl)methoxy]benzonitrile?
4-chloro-2-[(4-propan-2-ylphenyl)methoxy]benzonitrile has a molecular weight of 285.77 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(4-propan-2-ylphenyl)methoxy]benzonitrile is sourced from PubChem (CID 114322730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).