2-[(3Z)-3-[(2Z)-penta-2,4-dienylidene]-1-phenyl-2H-phosphol-4-yl]aniline

C21H20NP — CID 134395876

IUPAC2-[(3Z)-3-[(2Z)-penta-2,4-dienylidene]-1-phenyl-2H-phosphol-4-yl]aniline
SMILESC=C/C=C\C=C1/CP(c2ccccc2)C=C1c1ccccc1N
InChIInChI=1S/C21H20NP/c1-2-3-5-10-17-15-23(18-11-6-4-7-12-18)16-20(17)19-13-8-9-14-21(19)22/h2-14,16H,1,15,22H2/b5-3-,17-10+
InChIKeyRLYBSELJUQQTFW-MSFFHYLASA-N
MW317.37 g/mol
LogP5.10
Rot. Bonds4

About 2-[(3Z)-3-[(2Z)-penta-2,4-dienylidene]-1-phenyl-2H-phosphol-4-yl]aniline

2-[(3Z)-3-[(2Z)-penta-2,4-dienylidene]-1-phenyl-2H-phosphol-4-yl]aniline (PubChem CID 134395876) has the molecular formula C21H20NP and a molecular weight of 317.37 g/mol. Its IUPAC name is 2-[(3Z)-3-[(2Z)-penta-2,4-dienylidene]-1-phenyl-2H-phosphol-4-yl]aniline.

Molecular Properties

Compound Name2-[(3Z)-3-[(2Z)-penta-2,4-dienylidene]-1-phenyl-2H-phosphol-4-yl]aniline
PubChem CID134395876
Molecular FormulaC21H20NP
Molecular Weight317.37 g/mol
Exact Mass317.13
IUPAC Name2-[(3Z)-3-[(2Z)-penta-2,4-dienylidene]-1-phenyl-2H-phosphol-4-yl]aniline
SMILESC=C/C=C\C=C1/CP(c2ccccc2)C=C1c1ccccc1N
InChIInChI=1S/C21H20NP/c1-2-3-5-10-17-15-23(18-11-6-4-7-12-18)16-20(17)19-13-8-9-14-21(19)22/h2-14,16H,1,15,22H2/b5-3-,17-10+
InChIKeyRLYBSELJUQQTFW-MSFFHYLASA-N
XLogP5.10
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.37
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-[(3Z)-3-[(2Z)-penta-2,4-dienylidene]-1-phenyl-2H-phosphol-4-yl]aniline?
The IUPAC name of 2-[(3Z)-3-[(2Z)-penta-2,4-dienylidene]-1-phenyl-2H-phosphol-4-yl]aniline (CID 134395876) is 2-[(3Z)-3-[(2Z)-penta-2,4-dienylidene]-1-phenyl-2H-phosphol-4-yl]aniline.
What is the SMILES notation for 2-[(3Z)-3-[(2Z)-penta-2,4-dienylidene]-1-phenyl-2H-phosphol-4-yl]aniline?
The canonical SMILES for 2-[(3Z)-3-[(2Z)-penta-2,4-dienylidene]-1-phenyl-2H-phosphol-4-yl]aniline is C=C/C=C\C=C1/CP(c2ccccc2)C=C1c1ccccc1N.
What is the InChIKey of 2-[(3Z)-3-[(2Z)-penta-2,4-dienylidene]-1-phenyl-2H-phosphol-4-yl]aniline?
The InChIKey is RLYBSELJUQQTFW-MSFFHYLASA-N. The full InChI is InChI=1S/C21H20NP/c1-2-3-5-10-17-15-23(18-11-6-4-7-12-18)16-20(17)19-13-8-9-14-21(19)22/h2-14,16H,1,15,22H2/b5-3-,17-10+.
What are the key properties of 2-[(3Z)-3-[(2Z)-penta-2,4-dienylidene]-1-phenyl-2H-phosphol-4-yl]aniline?
2-[(3Z)-3-[(2Z)-penta-2,4-dienylidene]-1-phenyl-2H-phosphol-4-yl]aniline has a molecular weight of 317.37 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3Z)-3-[(2Z)-penta-2,4-dienylidene]-1-phenyl-2H-phosphol-4-yl]aniline is sourced from PubChem (CID 134395876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).