2-(2-tert-butyl-5-methylphenoxy)-4-chlorobenzonitrile

C18H18ClNO — CID 63513427

IUPAC2-(2-tert-butyl-5-methylphenoxy)-4-chlorobenzonitrile
SMILESCc1ccc(C(C)(C)C)c(Oc2cc(Cl)ccc2C#N)c1
InChIInChI=1S/C18H18ClNO/c1-12-5-8-15(18(2,3)4)17(9-12)21-16-10-14(19)7-6-13(16)11-20/h5-10H,1-4H3
InChIKeyINMRBSPELPRCND-UHFFFAOYSA-N
MW299.80 g/mol
LogP5.61
Rot. Bonds2

About 2-(2-tert-butyl-5-methylphenoxy)-4-chlorobenzonitrile

2-(2-tert-butyl-5-methylphenoxy)-4-chlorobenzonitrile (PubChem CID 63513427) has the molecular formula C18H18ClNO and a molecular weight of 299.80 g/mol. Its IUPAC name is 2-(2-tert-butyl-5-methylphenoxy)-4-chlorobenzonitrile.

Molecular Properties

Compound Name2-(2-tert-butyl-5-methylphenoxy)-4-chlorobenzonitrile
PubChem CID63513427
Molecular FormulaC18H18ClNO
Molecular Weight299.80 g/mol
Exact Mass299.11
IUPAC Name2-(2-tert-butyl-5-methylphenoxy)-4-chlorobenzonitrile
SMILESCc1ccc(C(C)(C)C)c(Oc2cc(Cl)ccc2C#N)c1
InChIInChI=1S/C18H18ClNO/c1-12-5-8-15(18(2,3)4)17(9-12)21-16-10-14(19)7-6-13(16)11-20/h5-10H,1-4H3
InChIKeyINMRBSPELPRCND-UHFFFAOYSA-N
XLogP5.61
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.80
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-tert-butylphenoxy)-4-methylbenzonitrile
CID 63510539
4-(2-tert-butyl-5-methylphenoxy)-2-methylbenzonitrile
CID 81273121
2-(2-tert-butyl-5-methylphenoxy)-3-chloropyridine-4-carbonitrile
CID 107058931
5-chloro-2-(2-fluoro-5-methylphenoxy)benzonitrile
CID 64855399
2-(2-tert-butyl-5-methylphenoxy)-5-chlorobenzaldehyde
CID 114844809
4-bromo-2-(2-tert-butyl-4-methylphenoxy)benzonitrile
CID 114902345
2-(2,5-dimethylphenoxy)-4-methylbenzonitrile
CID 63511560
4-amino-3-(2-tert-butyl-5-methylphenoxy)benzonitrile
CID 104712581
2-(2-chloro-5-methylphenoxy)-5-methylbenzonitrile
CID 107928144
2-(2,4-difluorophenoxy)-4-methylbenzonitrile
CID 62303313
4-chloro-2-(2,3-dimethylphenoxy)benzonitrile
CID 63511378
4-(2-tert-butyl-5-methylphenoxy)-3-chloroaniline
CID 29012989

Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butyl-5-methylphenoxy)-4-chlorobenzonitrile?
The IUPAC name of 2-(2-tert-butyl-5-methylphenoxy)-4-chlorobenzonitrile (CID 63513427) is 2-(2-tert-butyl-5-methylphenoxy)-4-chlorobenzonitrile.
What is the SMILES notation for 2-(2-tert-butyl-5-methylphenoxy)-4-chlorobenzonitrile?
The canonical SMILES for 2-(2-tert-butyl-5-methylphenoxy)-4-chlorobenzonitrile is Cc1ccc(C(C)(C)C)c(Oc2cc(Cl)ccc2C#N)c1.
What is the InChIKey of 2-(2-tert-butyl-5-methylphenoxy)-4-chlorobenzonitrile?
The InChIKey is INMRBSPELPRCND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO/c1-12-5-8-15(18(2,3)4)17(9-12)21-16-10-14(19)7-6-13(16)11-20/h5-10H,1-4H3.
What are the key properties of 2-(2-tert-butyl-5-methylphenoxy)-4-chlorobenzonitrile?
2-(2-tert-butyl-5-methylphenoxy)-4-chlorobenzonitrile has a molecular weight of 299.80 g/mol, XLogP of 5.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butyl-5-methylphenoxy)-4-chlorobenzonitrile is sourced from PubChem (CID 63513427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).