2-(5-chloro-2-propan-2-ylphenyl)-2-(3-phenoxyphenyl)acetonitrile

C23H20ClNO — CID 67767137

IUPAC2-(5-chloro-2-propan-2-ylphenyl)-2-(3-phenoxyphenyl)acetonitrile
SMILESCC(C)c1ccc(Cl)cc1C(C#N)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C23H20ClNO/c1-16(2)21-12-11-18(24)14-22(21)23(15-25)17-7-6-10-20(13-17)26-19-8-4-3-5-9-19/h3-14,16,23H,1-2H3
InChIKeyDUMSVSOAJJVJKG-UHFFFAOYSA-N
MW361.87 g/mol
LogP6.91
Rot. Bonds5

About 2-(5-chloro-2-propan-2-ylphenyl)-2-(3-phenoxyphenyl)acetonitrile

2-(5-chloro-2-propan-2-ylphenyl)-2-(3-phenoxyphenyl)acetonitrile (PubChem CID 67767137) has the molecular formula C23H20ClNO and a molecular weight of 361.87 g/mol. Its IUPAC name is 2-(5-chloro-2-propan-2-ylphenyl)-2-(3-phenoxyphenyl)acetonitrile.

Molecular Properties

Compound Name2-(5-chloro-2-propan-2-ylphenyl)-2-(3-phenoxyphenyl)acetonitrile
PubChem CID67767137
Molecular FormulaC23H20ClNO
Molecular Weight361.87 g/mol
Exact Mass361.12
IUPAC Name2-(5-chloro-2-propan-2-ylphenyl)-2-(3-phenoxyphenyl)acetonitrile
SMILESCC(C)c1ccc(Cl)cc1C(C#N)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C23H20ClNO/c1-16(2)21-12-11-18(24)14-22(21)23(15-25)17-7-6-10-20(13-17)26-19-8-4-3-5-9-19/h3-14,16,23H,1-2H3
InChIKeyDUMSVSOAJJVJKG-UHFFFAOYSA-N
XLogP6.91
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.87
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

propan-2-yl 2-[4-chloro-2-[cyano-(3-phenoxyphenyl)methyl]phenyl]acetate
CID 67767297
(2R)-2-(3-phenoxyphenyl)-2-phenylacetonitrile
CID 129383217
(2S)-2-(3-phenoxyphenyl)propanenitrile
CID 90362403
sodium;[(S)-cyano-(3-phenoxyphenyl)methyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate;hydride
CID 172999566
1-(3-phenoxyphenyl)ethanol
CID 12882419
cumene;2,4-dichloro-1-propan-2-ylbenzene
CID 162264964
(2R)-2-(3-phenoxyphenyl)-2-trimethylsilyloxyacetonitrile
CID 10935387
2-[3-(4-methoxyphenoxy)phenyl]propanenitrile
CID 165348028
2-(4-methylpiperazin-1-yl)-2-(3-phenoxyphenyl)acetonitrile
CID 112539509
1,3-bis(3-propan-2-ylphenoxy)benzene
CID 90260311
2-[4-chloro-2-[cyano-(2-methoxyphenyl)methyl]phenyl]propanoic acid
CID 68686694
2-cyclopropyl-2-(3-phenoxyphenyl)acetonitrile
CID 158755181

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-propan-2-ylphenyl)-2-(3-phenoxyphenyl)acetonitrile?
The IUPAC name of 2-(5-chloro-2-propan-2-ylphenyl)-2-(3-phenoxyphenyl)acetonitrile (CID 67767137) is 2-(5-chloro-2-propan-2-ylphenyl)-2-(3-phenoxyphenyl)acetonitrile.
What is the SMILES notation for 2-(5-chloro-2-propan-2-ylphenyl)-2-(3-phenoxyphenyl)acetonitrile?
The canonical SMILES for 2-(5-chloro-2-propan-2-ylphenyl)-2-(3-phenoxyphenyl)acetonitrile is CC(C)c1ccc(Cl)cc1C(C#N)c1cccc(Oc2ccccc2)c1.
What is the InChIKey of 2-(5-chloro-2-propan-2-ylphenyl)-2-(3-phenoxyphenyl)acetonitrile?
The InChIKey is DUMSVSOAJJVJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClNO/c1-16(2)21-12-11-18(24)14-22(21)23(15-25)17-7-6-10-20(13-17)26-19-8-4-3-5-9-19/h3-14,16,23H,1-2H3.
What are the key properties of 2-(5-chloro-2-propan-2-ylphenyl)-2-(3-phenoxyphenyl)acetonitrile?
2-(5-chloro-2-propan-2-ylphenyl)-2-(3-phenoxyphenyl)acetonitrile has a molecular weight of 361.87 g/mol, XLogP of 6.91, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-propan-2-ylphenyl)-2-(3-phenoxyphenyl)acetonitrile is sourced from PubChem (CID 67767137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).