3-chloro-4-(4-propylphenoxy)benzonitrile

C16H14ClNO — CID 63513963

IUPAC3-chloro-4-(4-propylphenoxy)benzonitrile
SMILESCCCc1ccc(Oc2ccc(C#N)cc2Cl)cc1
InChIInChI=1S/C16H14ClNO/c1-2-3-12-4-7-14(8-5-12)19-16-9-6-13(11-18)10-15(16)17/h4-10H,2-3H2,1H3
InChIKeyLPPNOWQFQNATJW-UHFFFAOYSA-N
MW271.75 g/mol
LogP4.96
Rot. Bonds4

About 3-chloro-4-(4-propylphenoxy)benzonitrile

3-chloro-4-(4-propylphenoxy)benzonitrile (PubChem CID 63513963) has the molecular formula C16H14ClNO and a molecular weight of 271.75 g/mol. Its IUPAC name is 3-chloro-4-(4-propylphenoxy)benzonitrile.

Molecular Properties

Compound Name3-chloro-4-(4-propylphenoxy)benzonitrile
PubChem CID63513963
Molecular FormulaC16H14ClNO
Molecular Weight271.75 g/mol
Exact Mass271.08
IUPAC Name3-chloro-4-(4-propylphenoxy)benzonitrile
SMILESCCCc1ccc(Oc2ccc(C#N)cc2Cl)cc1
InChIInChI=1S/C16H14ClNO/c1-2-3-12-4-7-14(8-5-12)19-16-9-6-13(11-18)10-15(16)17/h4-10H,2-3H2,1H3
InChIKeyLPPNOWQFQNATJW-UHFFFAOYSA-N
XLogP4.96
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.75
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-propylphenoxy)benzonitrile
CID 20986267
3-chloro-4-(4-iodophenoxy)benzonitrile
CID 55221862
N-[[3-chloro-4-(4-propylphenoxy)phenyl]methyl]ethanamine
CID 81151266
3-chloro-4-(3-cyanophenoxy)benzonitrile
CID 55179484
4-[4-(2-aminoethyl)phenoxy]-3-fluorobenzonitrile
CID 65362371
3-chloro-4-(2-phenylethoxy)benzonitrile
CID 60667396
3-chloro-4-pyridin-3-yloxybenzonitrile
CID 63088061
3-[4-(chloromethyl)phenoxy]-4-methylbenzonitrile
CID 107659195
3-[2-chloro-4-(chloromethyl)phenoxy]-4-methylbenzonitrile
CID 107659190
4-(2-chloro-4-cyanophenoxy)-3-fluorobenzonitrile
CID 107664801
2-(bromomethyl)-4-chloro-1-(4-propylphenoxy)benzene
CID 107088390
2-[5-chloro-2-(4-propylphenoxy)phenyl]ethanamine
CID 114863148

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(4-propylphenoxy)benzonitrile?
The IUPAC name of 3-chloro-4-(4-propylphenoxy)benzonitrile (CID 63513963) is 3-chloro-4-(4-propylphenoxy)benzonitrile.
What is the SMILES notation for 3-chloro-4-(4-propylphenoxy)benzonitrile?
The canonical SMILES for 3-chloro-4-(4-propylphenoxy)benzonitrile is CCCc1ccc(Oc2ccc(C#N)cc2Cl)cc1.
What is the InChIKey of 3-chloro-4-(4-propylphenoxy)benzonitrile?
The InChIKey is LPPNOWQFQNATJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO/c1-2-3-12-4-7-14(8-5-12)19-16-9-6-13(11-18)10-15(16)17/h4-10H,2-3H2,1H3.
What are the key properties of 3-chloro-4-(4-propylphenoxy)benzonitrile?
3-chloro-4-(4-propylphenoxy)benzonitrile has a molecular weight of 271.75 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(4-propylphenoxy)benzonitrile is sourced from PubChem (CID 63513963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).