4-[(2-tert-butylphenoxy)methyl]-3-chlorobenzonitrile

C18H18ClNO — CID 102665767

IUPAC4-[(2-tert-butylphenoxy)methyl]-3-chlorobenzonitrile
SMILESCC(C)(C)c1ccccc1OCc1ccc(C#N)cc1Cl
InChIInChI=1S/C18H18ClNO/c1-18(2,3)15-6-4-5-7-17(15)21-12-14-9-8-13(11-20)10-16(14)19/h4-10H,12H2,1-3H3
InChIKeyYOCWFNLZDASKME-UHFFFAOYSA-N
MW299.80 g/mol
LogP5.09
Rot. Bonds3

About 4-[(2-tert-butylphenoxy)methyl]-3-chlorobenzonitrile

4-[(2-tert-butylphenoxy)methyl]-3-chlorobenzonitrile (PubChem CID 102665767) has the molecular formula C18H18ClNO and a molecular weight of 299.80 g/mol. Its IUPAC name is 4-[(2-tert-butylphenoxy)methyl]-3-chlorobenzonitrile.

Molecular Properties

Compound Name4-[(2-tert-butylphenoxy)methyl]-3-chlorobenzonitrile
PubChem CID102665767
Molecular FormulaC18H18ClNO
Molecular Weight299.80 g/mol
Exact Mass299.11
IUPAC Name4-[(2-tert-butylphenoxy)methyl]-3-chlorobenzonitrile
SMILESCC(C)(C)c1ccccc1OCc1ccc(C#N)cc1Cl
InChIInChI=1S/C18H18ClNO/c1-18(2,3)15-6-4-5-7-17(15)21-12-14-9-8-13(11-20)10-16(14)19/h4-10H,12H2,1-3H3
InChIKeyYOCWFNLZDASKME-UHFFFAOYSA-N
XLogP5.09
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.80
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-4-(naphthalen-1-yloxymethyl)benzonitrile
CID 102665796
3-chloro-4-[(2,3-dimethylphenoxy)methyl]benzonitrile
CID 102665776
3-chloro-4-[(2,3-difluorophenoxy)methyl]benzonitrile
CID 102665921
3-chloro-4-(phenoxymethyl)benzonitrile
CID 102665790
2-[2-[(2-chloro-4-cyanophenyl)methoxy]phenyl]acetic acid
CID 102663373
5-[(2-tert-butylphenoxy)methyl]-2,4-dichloropyridine
CID 116519317
3-chloro-4-[[2-(chloromethyl)-4-methylphenoxy]methyl]benzonitrile
CID 102668784
4-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-3-chlorobenzonitrile
CID 102668795
3-chloro-4-[[2-(3-hydroxyprop-1-ynyl)phenoxy]methyl]benzonitrile
CID 102669452
3-[(2-tert-butylphenoxy)methyl]pyridine-2-carbonitrile
CID 62920098
4-[(2-bromo-4-methylphenoxy)methyl]-3-chlorobenzonitrile
CID 102665839
4-[[2-[(1S)-1-aminoethyl]-4-fluorophenoxy]methyl]-3-chlorobenzonitrile
CID 102663705

Frequently Asked Questions

What is the IUPAC name of 4-[(2-tert-butylphenoxy)methyl]-3-chlorobenzonitrile?
The IUPAC name of 4-[(2-tert-butylphenoxy)methyl]-3-chlorobenzonitrile (CID 102665767) is 4-[(2-tert-butylphenoxy)methyl]-3-chlorobenzonitrile.
What is the SMILES notation for 4-[(2-tert-butylphenoxy)methyl]-3-chlorobenzonitrile?
The canonical SMILES for 4-[(2-tert-butylphenoxy)methyl]-3-chlorobenzonitrile is CC(C)(C)c1ccccc1OCc1ccc(C#N)cc1Cl.
What is the InChIKey of 4-[(2-tert-butylphenoxy)methyl]-3-chlorobenzonitrile?
The InChIKey is YOCWFNLZDASKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO/c1-18(2,3)15-6-4-5-7-17(15)21-12-14-9-8-13(11-20)10-16(14)19/h4-10H,12H2,1-3H3.
What are the key properties of 4-[(2-tert-butylphenoxy)methyl]-3-chlorobenzonitrile?
4-[(2-tert-butylphenoxy)methyl]-3-chlorobenzonitrile has a molecular weight of 299.80 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-tert-butylphenoxy)methyl]-3-chlorobenzonitrile is sourced from PubChem (CID 102665767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).