(4-cyanophenyl) 4-(4-chloro-2-methylphenoxy)butanoate

C18H16ClNO3 — CID 2471189

IUPAC(4-cyanophenyl) 4-(4-chloro-2-methylphenoxy)butanoate
SMILESCc1cc(Cl)ccc1OCCCC(=O)Oc1ccc(C#N)cc1
InChIInChI=1S/C18H16ClNO3/c1-13-11-15(19)6-9-17(13)22-10-2-3-18(21)23-16-7-4-14(12-20)5-8-16/h4-9,11H,2-3,10H2,1H3
InChIKeyYFXSCAWFXONRBD-UHFFFAOYSA-N
MW329.78 g/mol
LogP4.28
Rot. Bonds6

About (4-cyanophenyl) 4-(4-chloro-2-methylphenoxy)butanoate

(4-cyanophenyl) 4-(4-chloro-2-methylphenoxy)butanoate (PubChem CID 2471189) has the molecular formula C18H16ClNO3 and a molecular weight of 329.78 g/mol. Its IUPAC name is (4-cyanophenyl) 4-(4-chloro-2-methylphenoxy)butanoate.

Molecular Properties

Compound Name(4-cyanophenyl) 4-(4-chloro-2-methylphenoxy)butanoate
PubChem CID2471189
Molecular FormulaC18H16ClNO3
Molecular Weight329.78 g/mol
Exact Mass329.08
IUPAC Name(4-cyanophenyl) 4-(4-chloro-2-methylphenoxy)butanoate
SMILESCc1cc(Cl)ccc1OCCCC(=O)Oc1ccc(C#N)cc1
InChIInChI=1S/C18H16ClNO3/c1-13-11-15(19)6-9-17(13)22-10-2-3-18(21)23-16-7-4-14(12-20)5-8-16/h4-9,11H,2-3,10H2,1H3
InChIKeyYFXSCAWFXONRBD-UHFFFAOYSA-N
XLogP4.28
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.78
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(4-chloro-2-methylphenoxy)butanoate
CID 25286
4-(4-chloro-2-methylphenoxy)butanoyl chloride
CID 2757686
(4-cyanophenyl) 6-chlorohexanoate
CID 532385
(4-cyanophenyl) 2-(4-chlorophenoxy)acetate
CID 4810628
(4-cyanophenyl) 4-bromobutanoate
CID 532372
2-(dimethylamino)ethyl 4-(4-chloro-2-methylphenoxy)butanoate
CID 169177778
undecyl 4-(4-chloro-2-methylphenoxy)butanoate
CID 91699079
(3-cyanophenyl) 4-(4-chloro-3-methylphenoxy)butanoate
CID 18285384
1-O-butyl 5-O-(4-chloro-2-methylphenyl) pentanedioate
CID 91708642
4-(4-chloro-2-methylphenoxy)-N-[4-[4-[4-(4-chloro-2-methylphenoxy)butanoylamino]phenoxy]phenyl]butanamide
CID 5198436
ethyl 2-[4-(4-chloro-2-methylphenoxy)butanoylamino]acetate
CID 4077817
(4-nitrophenyl) 2-(4-chloro-2-methylphenoxy)acetate
CID 832933

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl) 4-(4-chloro-2-methylphenoxy)butanoate?
The IUPAC name of (4-cyanophenyl) 4-(4-chloro-2-methylphenoxy)butanoate (CID 2471189) is (4-cyanophenyl) 4-(4-chloro-2-methylphenoxy)butanoate.
What is the SMILES notation for (4-cyanophenyl) 4-(4-chloro-2-methylphenoxy)butanoate?
The canonical SMILES for (4-cyanophenyl) 4-(4-chloro-2-methylphenoxy)butanoate is Cc1cc(Cl)ccc1OCCCC(=O)Oc1ccc(C#N)cc1.
What is the InChIKey of (4-cyanophenyl) 4-(4-chloro-2-methylphenoxy)butanoate?
The InChIKey is YFXSCAWFXONRBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO3/c1-13-11-15(19)6-9-17(13)22-10-2-3-18(21)23-16-7-4-14(12-20)5-8-16/h4-9,11H,2-3,10H2,1H3.
What are the key properties of (4-cyanophenyl) 4-(4-chloro-2-methylphenoxy)butanoate?
(4-cyanophenyl) 4-(4-chloro-2-methylphenoxy)butanoate has a molecular weight of 329.78 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) 4-(4-chloro-2-methylphenoxy)butanoate is sourced from PubChem (CID 2471189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).