propan-2-yl 3-(6-chloro-3-pyridinyl)-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate

C29H25ClNO3P — CID 73356842

IUPACpropan-2-yl 3-(6-chloro-3-pyridinyl)-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate
SMILESCC(C)OC(=O)C(C(=O)c1ccc(Cl)nc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H25ClNO3P/c1-21(2)34-29(33)28(27(32)22-18-19-26(30)31-20-22)35(23-12-6-3-7-13-23,24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-21H,1-2H3
InChIKeyDHKYHKCEXVFHEE-UHFFFAOYSA-N
MW501.95 g/mol
LogP5.04
Rot. Bonds7

About propan-2-yl 3-(6-chloro-3-pyridinyl)-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate

propan-2-yl 3-(6-chloro-3-pyridinyl)-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate (PubChem CID 73356842) has the molecular formula C29H25ClNO3P and a molecular weight of 501.95 g/mol. Its IUPAC name is propan-2-yl 3-(6-chloro-3-pyridinyl)-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-(6-chloro-3-pyridinyl)-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate
PubChem CID73356842
Molecular FormulaC29H25ClNO3P
Molecular Weight501.95 g/mol
Exact Mass501.13
IUPAC Namepropan-2-yl 3-(6-chloro-3-pyridinyl)-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate
SMILESCC(C)OC(=O)C(C(=O)c1ccc(Cl)nc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H25ClNO3P/c1-21(2)34-29(33)28(27(32)22-18-19-26(30)31-20-22)35(23-12-6-3-7-13-23,24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-21H,1-2H3
InChIKeyDHKYHKCEXVFHEE-UHFFFAOYSA-N
XLogP5.04
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.95
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-(6-chloro-3-pyridinyl)-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate?
The IUPAC name of propan-2-yl 3-(6-chloro-3-pyridinyl)-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate (CID 73356842) is propan-2-yl 3-(6-chloro-3-pyridinyl)-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate.
What is the SMILES notation for propan-2-yl 3-(6-chloro-3-pyridinyl)-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate?
The canonical SMILES for propan-2-yl 3-(6-chloro-3-pyridinyl)-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate is CC(C)OC(=O)C(C(=O)c1ccc(Cl)nc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of propan-2-yl 3-(6-chloro-3-pyridinyl)-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate?
The InChIKey is DHKYHKCEXVFHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClNO3P/c1-21(2)34-29(33)28(27(32)22-18-19-26(30)31-20-22)35(23-12-6-3-7-13-23,24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-21H,1-2H3.
What are the key properties of propan-2-yl 3-(6-chloro-3-pyridinyl)-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate?
propan-2-yl 3-(6-chloro-3-pyridinyl)-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate has a molecular weight of 501.95 g/mol, XLogP of 5.04, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-(6-chloro-3-pyridinyl)-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate is sourced from PubChem (CID 73356842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).