1-(3-chloro-2-pyridinyl)dodecyl prop-2-enoate

C20H30ClNO2 — CID 141307339

IUPAC1-(3-chloro-2-pyridinyl)dodecyl prop-2-enoate
SMILESC=CC(=O)OC(CCCCCCCCCCC)c1ncccc1Cl
InChIInChI=1S/C20H30ClNO2/c1-3-5-6-7-8-9-10-11-12-15-18(24-19(23)4-2)20-17(21)14-13-16-22-20/h4,13-14,16,18H,2-3,5-12,15H2,1H3
InChIKeyVZCJNVBPIZKTEI-UHFFFAOYSA-N
MW351.92 g/mol
LogP6.43
Rot. Bonds13

About 1-(3-chloro-2-pyridinyl)dodecyl prop-2-enoate

1-(3-chloro-2-pyridinyl)dodecyl prop-2-enoate (PubChem CID 141307339) has the molecular formula C20H30ClNO2 and a molecular weight of 351.92 g/mol. Its IUPAC name is 1-(3-chloro-2-pyridinyl)dodecyl prop-2-enoate.

Molecular Properties

Compound Name1-(3-chloro-2-pyridinyl)dodecyl prop-2-enoate
PubChem CID141307339
Molecular FormulaC20H30ClNO2
Molecular Weight351.92 g/mol
Exact Mass351.20
IUPAC Name1-(3-chloro-2-pyridinyl)dodecyl prop-2-enoate
SMILESC=CC(=O)OC(CCCCCCCCCCC)c1ncccc1Cl
InChIInChI=1S/C20H30ClNO2/c1-3-5-6-7-8-9-10-11-12-15-18(24-19(23)4-2)20-17(21)14-13-16-22-20/h4,13-14,16,18H,2-3,5-12,15H2,1H3
InChIKeyVZCJNVBPIZKTEI-UHFFFAOYSA-N
XLogP6.43
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.92
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-pyridinyl)dodecyl prop-2-enoate?
The IUPAC name of 1-(3-chloro-2-pyridinyl)dodecyl prop-2-enoate (CID 141307339) is 1-(3-chloro-2-pyridinyl)dodecyl prop-2-enoate.
What is the SMILES notation for 1-(3-chloro-2-pyridinyl)dodecyl prop-2-enoate?
The canonical SMILES for 1-(3-chloro-2-pyridinyl)dodecyl prop-2-enoate is C=CC(=O)OC(CCCCCCCCCCC)c1ncccc1Cl.
What is the InChIKey of 1-(3-chloro-2-pyridinyl)dodecyl prop-2-enoate?
The InChIKey is VZCJNVBPIZKTEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30ClNO2/c1-3-5-6-7-8-9-10-11-12-15-18(24-19(23)4-2)20-17(21)14-13-16-22-20/h4,13-14,16,18H,2-3,5-12,15H2,1H3.
What are the key properties of 1-(3-chloro-2-pyridinyl)dodecyl prop-2-enoate?
1-(3-chloro-2-pyridinyl)dodecyl prop-2-enoate has a molecular weight of 351.92 g/mol, XLogP of 6.43, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-pyridinyl)dodecyl prop-2-enoate is sourced from PubChem (CID 141307339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).