(6-chloro-3-pyridinyl) 4-(4-ethylphenyl)benzoate

C20H16ClNO2 — CID 19765892

IUPAC(6-chloro-3-pyridinyl) 4-(4-ethylphenyl)benzoate
SMILESCCc1ccc(-c2ccc(C(=O)Oc3ccc(Cl)nc3)cc2)cc1
InChIInChI=1S/C20H16ClNO2/c1-2-14-3-5-15(6-4-14)16-7-9-17(10-8-16)20(23)24-18-11-12-19(21)22-13-18/h3-13H,2H2,1H3
InChIKeyTYPCNZNDRBJQFP-UHFFFAOYSA-N
MW337.81 g/mol
LogP5.18
Rot. Bonds4

About (6-chloro-3-pyridinyl) 4-(4-ethylphenyl)benzoate

(6-chloro-3-pyridinyl) 4-(4-ethylphenyl)benzoate (PubChem CID 19765892) has the molecular formula C20H16ClNO2 and a molecular weight of 337.81 g/mol. Its IUPAC name is (6-chloro-3-pyridinyl) 4-(4-ethylphenyl)benzoate.

Molecular Properties

Compound Name(6-chloro-3-pyridinyl) 4-(4-ethylphenyl)benzoate
PubChem CID19765892
Molecular FormulaC20H16ClNO2
Molecular Weight337.81 g/mol
Exact Mass337.09
IUPAC Name(6-chloro-3-pyridinyl) 4-(4-ethylphenyl)benzoate
SMILESCCc1ccc(-c2ccc(C(=O)Oc3ccc(Cl)nc3)cc2)cc1
InChIInChI=1S/C20H16ClNO2/c1-2-14-3-5-15(6-4-14)16-7-9-17(10-8-16)20(23)24-18-11-12-19(21)22-13-18/h3-13H,2H2,1H3
InChIKeyTYPCNZNDRBJQFP-UHFFFAOYSA-N
XLogP5.18
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.81
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(4-ethylphenyl) 4-chlorobenzoate
CID 695931
[4-(4-ethylphenyl)phenyl] 4-hexoxybenzoate
CID 3769000
[4-(4-propylphenyl)phenyl] 4-propylbenzoate
CID 54214420
[6-(4-ethylbenzoyl)oxynaphthalen-2-yl] 4-ethylbenzoate
CID 59281890
[4-(4-methoxybenzoyl)oxyphenyl] 4-ethylbenzoate
CID 118103231
[4-(4-ethylphenyl)phenyl] 4-heptylbenzoate
CID 54078872
(4-ethylphenyl) 4-propan-2-ylbenzoate
CID 1406527
[6-(4-butoxyphenyl)-3-pyridinyl] 4-butylbenzoate
CID 139624232
(6-chloro-3-pyridinyl) 4-tert-butyl-3-methylbenzoate
CID 130395709
2-chloro-5-(4-ethoxyphenyl)pyridine
CID 19765548
(3-chloro-4-sulfanylphenyl) 4-ethylbenzoate
CID 173376426
(2-chlorophenyl) 4-ethylbenzoate
CID 583746

Frequently Asked Questions

What is the IUPAC name of (6-chloro-3-pyridinyl) 4-(4-ethylphenyl)benzoate?
The IUPAC name of (6-chloro-3-pyridinyl) 4-(4-ethylphenyl)benzoate (CID 19765892) is (6-chloro-3-pyridinyl) 4-(4-ethylphenyl)benzoate.
What is the SMILES notation for (6-chloro-3-pyridinyl) 4-(4-ethylphenyl)benzoate?
The canonical SMILES for (6-chloro-3-pyridinyl) 4-(4-ethylphenyl)benzoate is CCc1ccc(-c2ccc(C(=O)Oc3ccc(Cl)nc3)cc2)cc1.
What is the InChIKey of (6-chloro-3-pyridinyl) 4-(4-ethylphenyl)benzoate?
The InChIKey is TYPCNZNDRBJQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClNO2/c1-2-14-3-5-15(6-4-14)16-7-9-17(10-8-16)20(23)24-18-11-12-19(21)22-13-18/h3-13H,2H2,1H3.
What are the key properties of (6-chloro-3-pyridinyl) 4-(4-ethylphenyl)benzoate?
(6-chloro-3-pyridinyl) 4-(4-ethylphenyl)benzoate has a molecular weight of 337.81 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-3-pyridinyl) 4-(4-ethylphenyl)benzoate is sourced from PubChem (CID 19765892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).