cyclohex-2-en-1-yl 3-chloro-4-pyridin-4-yloxybenzoate

C18H16ClNO3 — CID 166335052

IUPACcyclohex-2-en-1-yl 3-chloro-4-pyridin-4-yloxybenzoate
SMILESO=C(OC1C=CCCC1)c1ccc(Oc2ccncc2)c(Cl)c1
InChIInChI=1S/C18H16ClNO3/c19-16-12-13(18(21)23-14-4-2-1-3-5-14)6-7-17(16)22-15-8-10-20-11-9-15/h2,4,6-12,14H,1,3,5H2
InChIKeyRFTFHTXKRQXRDA-UHFFFAOYSA-N
MW329.78 g/mol
LogP4.79
Rot. Bonds4

About cyclohex-2-en-1-yl 3-chloro-4-pyridin-4-yloxybenzoate

cyclohex-2-en-1-yl 3-chloro-4-pyridin-4-yloxybenzoate (PubChem CID 166335052) has the molecular formula C18H16ClNO3 and a molecular weight of 329.78 g/mol. Its IUPAC name is cyclohex-2-en-1-yl 3-chloro-4-pyridin-4-yloxybenzoate.

Molecular Properties

Compound Namecyclohex-2-en-1-yl 3-chloro-4-pyridin-4-yloxybenzoate
PubChem CID166335052
Molecular FormulaC18H16ClNO3
Molecular Weight329.78 g/mol
Exact Mass329.08
IUPAC Namecyclohex-2-en-1-yl 3-chloro-4-pyridin-4-yloxybenzoate
SMILESO=C(OC1C=CCCC1)c1ccc(Oc2ccncc2)c(Cl)c1
InChIInChI=1S/C18H16ClNO3/c19-16-12-13(18(21)23-14-4-2-1-3-5-14)6-7-17(16)22-15-8-10-20-11-9-15/h2,4,6-12,14H,1,3,5H2
InChIKeyRFTFHTXKRQXRDA-UHFFFAOYSA-N
XLogP4.79
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.78
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohex-2-en-1-yl 3-chloro-4-pyridin-4-yloxybenzoate?
The IUPAC name of cyclohex-2-en-1-yl 3-chloro-4-pyridin-4-yloxybenzoate (CID 166335052) is cyclohex-2-en-1-yl 3-chloro-4-pyridin-4-yloxybenzoate.
What is the SMILES notation for cyclohex-2-en-1-yl 3-chloro-4-pyridin-4-yloxybenzoate?
The canonical SMILES for cyclohex-2-en-1-yl 3-chloro-4-pyridin-4-yloxybenzoate is O=C(OC1C=CCCC1)c1ccc(Oc2ccncc2)c(Cl)c1.
What is the InChIKey of cyclohex-2-en-1-yl 3-chloro-4-pyridin-4-yloxybenzoate?
The InChIKey is RFTFHTXKRQXRDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO3/c19-16-12-13(18(21)23-14-4-2-1-3-5-14)6-7-17(16)22-15-8-10-20-11-9-15/h2,4,6-12,14H,1,3,5H2.
What are the key properties of cyclohex-2-en-1-yl 3-chloro-4-pyridin-4-yloxybenzoate?
cyclohex-2-en-1-yl 3-chloro-4-pyridin-4-yloxybenzoate has a molecular weight of 329.78 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohex-2-en-1-yl 3-chloro-4-pyridin-4-yloxybenzoate is sourced from PubChem (CID 166335052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).