3-[2,6-dichloro-4-(2-fluoro-4-phosphanylphenyl)-3-pyridinyl]propanal;ethane

C16H17Cl2FNOP — CID 142316387

IUPAC3-[2,6-dichloro-4-(2-fluoro-4-phosphanylphenyl)-3-pyridinyl]propanal;ethane
SMILESCC.O=CCCc1c(-c2ccc(P)cc2F)cc(Cl)nc1Cl
InChIInChI=1S/C14H11Cl2FNOP.C2H6/c15-13-7-11(9-4-3-8(20)6-12(9)17)10(2-1-5-19)14(16)18-13;1-2/h3-7H,1-2,20H2;1-2H3
InChIKeyVOSWJDVZXMEIEZ-UHFFFAOYSA-N
MW360.20 g/mol
LogP4.85
Rot. Bonds4

About 3-[2,6-dichloro-4-(2-fluoro-4-phosphanylphenyl)-3-pyridinyl]propanal;ethane

3-[2,6-dichloro-4-(2-fluoro-4-phosphanylphenyl)-3-pyridinyl]propanal;ethane (PubChem CID 142316387) has the molecular formula C16H17Cl2FNOP and a molecular weight of 360.20 g/mol. Its IUPAC name is 3-[2,6-dichloro-4-(2-fluoro-4-phosphanylphenyl)-3-pyridinyl]propanal;ethane.

Molecular Properties

Compound Name3-[2,6-dichloro-4-(2-fluoro-4-phosphanylphenyl)-3-pyridinyl]propanal;ethane
PubChem CID142316387
Molecular FormulaC16H17Cl2FNOP
Molecular Weight360.20 g/mol
Exact Mass359.04
IUPAC Name3-[2,6-dichloro-4-(2-fluoro-4-phosphanylphenyl)-3-pyridinyl]propanal;ethane
SMILESCC.O=CCCc1c(-c2ccc(P)cc2F)cc(Cl)nc1Cl
InChIInChI=1S/C14H11Cl2FNOP.C2H6/c15-13-7-11(9-4-3-8(20)6-12(9)17)10(2-1-5-19)14(16)18-13;1-2/h3-7H,1-2,20H2;1-2H3
InChIKeyVOSWJDVZXMEIEZ-UHFFFAOYSA-N
XLogP4.85
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.20
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2,6-dichloro-4-(2-fluoro-4-phosphanylphenyl)-3-pyridinyl]propanal;ethane?
The IUPAC name of 3-[2,6-dichloro-4-(2-fluoro-4-phosphanylphenyl)-3-pyridinyl]propanal;ethane (CID 142316387) is 3-[2,6-dichloro-4-(2-fluoro-4-phosphanylphenyl)-3-pyridinyl]propanal;ethane.
What is the SMILES notation for 3-[2,6-dichloro-4-(2-fluoro-4-phosphanylphenyl)-3-pyridinyl]propanal;ethane?
The canonical SMILES for 3-[2,6-dichloro-4-(2-fluoro-4-phosphanylphenyl)-3-pyridinyl]propanal;ethane is CC.O=CCCc1c(-c2ccc(P)cc2F)cc(Cl)nc1Cl.
What is the InChIKey of 3-[2,6-dichloro-4-(2-fluoro-4-phosphanylphenyl)-3-pyridinyl]propanal;ethane?
The InChIKey is VOSWJDVZXMEIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2FNOP.C2H6/c15-13-7-11(9-4-3-8(20)6-12(9)17)10(2-1-5-19)14(16)18-13;1-2/h3-7H,1-2,20H2;1-2H3.
What are the key properties of 3-[2,6-dichloro-4-(2-fluoro-4-phosphanylphenyl)-3-pyridinyl]propanal;ethane?
3-[2,6-dichloro-4-(2-fluoro-4-phosphanylphenyl)-3-pyridinyl]propanal;ethane has a molecular weight of 360.20 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-dichloro-4-(2-fluoro-4-phosphanylphenyl)-3-pyridinyl]propanal;ethane is sourced from PubChem (CID 142316387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).