[2-chloro-5-(1-methylpyrrolidin-2-yl)-4-pyridinyl]-hepta-2,4,6-trien-3-yl-phenylphosphane

C23H26ClN2P — CID 91561420

IUPAC[2-chloro-5-(1-methylpyrrolidin-2-yl)-4-pyridinyl]-hepta-2,4,6-trien-3-yl-phenylphosphane
SMILESC=CC=CC(=CC)P(c1ccccc1)c1cc(Cl)ncc1C1CCCN1C
InChIInChI=1S/C23H26ClN2P/c1-4-6-11-18(5-2)27(19-12-8-7-9-13-19)22-16-23(24)25-17-20(22)21-14-10-15-26(21)3/h4-9,11-13,16-17,21H,1,10,14-15H2,2-3H3
InChIKeyMZGBRYCCIKTMGI-UHFFFAOYSA-N
MW396.90 g/mol
LogP5.58
Rot. Bonds6

About [2-chloro-5-(1-methylpyrrolidin-2-yl)-4-pyridinyl]-hepta-2,4,6-trien-3-yl-phenylphosphane

[2-chloro-5-(1-methylpyrrolidin-2-yl)-4-pyridinyl]-hepta-2,4,6-trien-3-yl-phenylphosphane (PubChem CID 91561420) has the molecular formula C23H26ClN2P and a molecular weight of 396.90 g/mol. Its IUPAC name is [2-chloro-5-(1-methylpyrrolidin-2-yl)-4-pyridinyl]-hepta-2,4,6-trien-3-yl-phenylphosphane.

Molecular Properties

Compound Name[2-chloro-5-(1-methylpyrrolidin-2-yl)-4-pyridinyl]-hepta-2,4,6-trien-3-yl-phenylphosphane
PubChem CID91561420
Molecular FormulaC23H26ClN2P
Molecular Weight396.90 g/mol
Exact Mass396.15
IUPAC Name[2-chloro-5-(1-methylpyrrolidin-2-yl)-4-pyridinyl]-hepta-2,4,6-trien-3-yl-phenylphosphane
SMILESC=CC=CC(=CC)P(c1ccccc1)c1cc(Cl)ncc1C1CCCN1C
InChIInChI=1S/C23H26ClN2P/c1-4-6-11-18(5-2)27(19-12-8-7-9-13-19)22-16-23(24)25-17-20(22)21-14-10-15-26(21)3/h4-9,11-13,16-17,21H,1,10,14-15H2,2-3H3
InChIKeyMZGBRYCCIKTMGI-UHFFFAOYSA-N
XLogP5.58
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.90
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-5-(1-methylpyrrolidin-2-yl)-4-pyridinyl]-hepta-2,4,6-trien-3-yl-phenylphosphane?
The IUPAC name of [2-chloro-5-(1-methylpyrrolidin-2-yl)-4-pyridinyl]-hepta-2,4,6-trien-3-yl-phenylphosphane (CID 91561420) is [2-chloro-5-(1-methylpyrrolidin-2-yl)-4-pyridinyl]-hepta-2,4,6-trien-3-yl-phenylphosphane.
What is the SMILES notation for [2-chloro-5-(1-methylpyrrolidin-2-yl)-4-pyridinyl]-hepta-2,4,6-trien-3-yl-phenylphosphane?
The canonical SMILES for [2-chloro-5-(1-methylpyrrolidin-2-yl)-4-pyridinyl]-hepta-2,4,6-trien-3-yl-phenylphosphane is C=CC=CC(=CC)P(c1ccccc1)c1cc(Cl)ncc1C1CCCN1C.
What is the InChIKey of [2-chloro-5-(1-methylpyrrolidin-2-yl)-4-pyridinyl]-hepta-2,4,6-trien-3-yl-phenylphosphane?
The InChIKey is MZGBRYCCIKTMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN2P/c1-4-6-11-18(5-2)27(19-12-8-7-9-13-19)22-16-23(24)25-17-20(22)21-14-10-15-26(21)3/h4-9,11-13,16-17,21H,1,10,14-15H2,2-3H3.
What are the key properties of [2-chloro-5-(1-methylpyrrolidin-2-yl)-4-pyridinyl]-hepta-2,4,6-trien-3-yl-phenylphosphane?
[2-chloro-5-(1-methylpyrrolidin-2-yl)-4-pyridinyl]-hepta-2,4,6-trien-3-yl-phenylphosphane has a molecular weight of 396.90 g/mol, XLogP of 5.58, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-5-(1-methylpyrrolidin-2-yl)-4-pyridinyl]-hepta-2,4,6-trien-3-yl-phenylphosphane is sourced from PubChem (CID 91561420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).