(3-cyanophenyl) 4-(4-chloro-3-methylphenoxy)butanoate

C18H16ClNO3 — CID 18285384

IUPAC(3-cyanophenyl) 4-(4-chloro-3-methylphenoxy)butanoate
SMILESCc1cc(OCCCC(=O)Oc2cccc(C#N)c2)ccc1Cl
InChIInChI=1S/C18H16ClNO3/c1-13-10-15(7-8-17(13)19)22-9-3-6-18(21)23-16-5-2-4-14(11-16)12-20/h2,4-5,7-8,10-11H,3,6,9H2,1H3
InChIKeyQFNYQEKGAQEJCC-UHFFFAOYSA-N
MW329.78 g/mol
LogP4.28
Rot. Bonds6

About (3-cyanophenyl) 4-(4-chloro-3-methylphenoxy)butanoate

(3-cyanophenyl) 4-(4-chloro-3-methylphenoxy)butanoate (PubChem CID 18285384) has the molecular formula C18H16ClNO3 and a molecular weight of 329.78 g/mol. Its IUPAC name is (3-cyanophenyl) 4-(4-chloro-3-methylphenoxy)butanoate.

Molecular Properties

Compound Name(3-cyanophenyl) 4-(4-chloro-3-methylphenoxy)butanoate
PubChem CID18285384
Molecular FormulaC18H16ClNO3
Molecular Weight329.78 g/mol
Exact Mass329.08
IUPAC Name(3-cyanophenyl) 4-(4-chloro-3-methylphenoxy)butanoate
SMILESCc1cc(OCCCC(=O)Oc2cccc(C#N)c2)ccc1Cl
InChIInChI=1S/C18H16ClNO3/c1-13-10-15(7-8-17(13)19)22-9-3-6-18(21)23-16-5-2-4-14(11-16)12-20/h2,4-5,7-8,10-11H,3,6,9H2,1H3
InChIKeyQFNYQEKGAQEJCC-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

(4-chloro-3-methylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate
CID 2072433
4-[3-(4-chloro-3-methylphenoxy)propoxy]benzonitrile
CID 43289616
6-O-(4-chloro-3-methylphenyl) 1-O-pentyl hexanedioate
CID 91713910
6-O-(4-chloro-3-methylphenyl) 1-O-propyl hexanedioate
CID 91704904
7-O-(4-chloro-3-methylphenyl) 1-O-pentyl heptanedioate
CID 91717765
7-O-(4-chloro-3-methylphenyl) 1-O-undecyl heptanedioate
CID 91717787
5-O-(4-chloro-3-methylphenyl) 1-O-hexadecyl pentanedioate
CID 91707988
3-[2-(4-chloro-3-ethylphenoxy)ethoxy]benzonitrile
CID 43289881
3-(5-oxohexoxy)benzonitrile
CID 62030651
(4-chloro-3-methylphenyl) 2-(4-chloro-3-methylphenoxy)acetate
CID 700512
phenyl 4-(4-chloro-3,5-dimethylphenoxy)butanoate
CID 19206113
(4-cyanophenyl) 4-(4-chloro-2-methylphenoxy)butanoate
CID 2471189

Frequently Asked Questions

What is the IUPAC name of (3-cyanophenyl) 4-(4-chloro-3-methylphenoxy)butanoate?
The IUPAC name of (3-cyanophenyl) 4-(4-chloro-3-methylphenoxy)butanoate (CID 18285384) is (3-cyanophenyl) 4-(4-chloro-3-methylphenoxy)butanoate.
What is the SMILES notation for (3-cyanophenyl) 4-(4-chloro-3-methylphenoxy)butanoate?
The canonical SMILES for (3-cyanophenyl) 4-(4-chloro-3-methylphenoxy)butanoate is Cc1cc(OCCCC(=O)Oc2cccc(C#N)c2)ccc1Cl.
What is the InChIKey of (3-cyanophenyl) 4-(4-chloro-3-methylphenoxy)butanoate?
The InChIKey is QFNYQEKGAQEJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO3/c1-13-10-15(7-8-17(13)19)22-9-3-6-18(21)23-16-5-2-4-14(11-16)12-20/h2,4-5,7-8,10-11H,3,6,9H2,1H3.
What are the key properties of (3-cyanophenyl) 4-(4-chloro-3-methylphenoxy)butanoate?
(3-cyanophenyl) 4-(4-chloro-3-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 (3-cyanophenyl) 4-(4-chloro-3-methylphenoxy)butanoate is sourced from PubChem (CID 18285384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).