6-[(E)-2-[6-(diethoxyphosphorylmethyl)naphthalen-2-yl]ethenyl]-1-ethyl-3,4-dihydro-2H-quinoline

C28H34NO3P — CID 91745584

IUPAC6-[(E)-2-[6-(diethoxyphosphorylmethyl)naphthalen-2-yl]ethenyl]-1-ethyl-3,4-dihydro-2H-quinoline
SMILESCCOP(=O)(Cc1ccc2cc(/C=C/c3ccc4c(c3)CCCN4CC)ccc2c1)OCC
InChIInChI=1S/C28H34NO3P/c1-4-29-17-7-8-27-19-23(13-16-28(27)29)10-9-22-11-14-26-20-24(12-15-25(26)18-22)21-33(30,31-5-2)32-6-3/h9-16,18-20H,4-8,17,21H2,1-3H3/b10-9+
InChIKeyYWVUVUSQXPUBGN-MDZDMXLPSA-N
MW463.56 g/mol
LogP7.55
Rot. Bonds9

About 6-[(E)-2-[6-(diethoxyphosphorylmethyl)naphthalen-2-yl]ethenyl]-1-ethyl-3,4-dihydro-2H-quinoline

6-[(E)-2-[6-(diethoxyphosphorylmethyl)naphthalen-2-yl]ethenyl]-1-ethyl-3,4-dihydro-2H-quinoline (PubChem CID 91745584) has the molecular formula C28H34NO3P and a molecular weight of 463.56 g/mol. Its IUPAC name is 6-[(E)-2-[6-(diethoxyphosphorylmethyl)naphthalen-2-yl]ethenyl]-1-ethyl-3,4-dihydro-2H-quinoline.

Molecular Properties

Compound Name6-[(E)-2-[6-(diethoxyphosphorylmethyl)naphthalen-2-yl]ethenyl]-1-ethyl-3,4-dihydro-2H-quinoline
PubChem CID91745584
Molecular FormulaC28H34NO3P
Molecular Weight463.56 g/mol
Exact Mass463.23
IUPAC Name6-[(E)-2-[6-(diethoxyphosphorylmethyl)naphthalen-2-yl]ethenyl]-1-ethyl-3,4-dihydro-2H-quinoline
SMILESCCOP(=O)(Cc1ccc2cc(/C=C/c3ccc4c(c3)CCCN4CC)ccc2c1)OCC
InChIInChI=1S/C28H34NO3P/c1-4-29-17-7-8-27-19-23(13-16-28(27)29)10-9-22-11-14-26-20-24(12-15-25(26)18-22)21-33(30,31-5-2)32-6-3/h9-16,18-20H,4-8,17,21H2,1-3H3/b10-9+
InChIKeyYWVUVUSQXPUBGN-MDZDMXLPSA-N
XLogP7.55
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.56
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-[6-(diethoxyphosphorylmethyl)naphthalen-2-yl]ethenyl]-1-ethyl-3,4-dihydro-2H-quinoline?
The IUPAC name of 6-[(E)-2-[6-(diethoxyphosphorylmethyl)naphthalen-2-yl]ethenyl]-1-ethyl-3,4-dihydro-2H-quinoline (CID 91745584) is 6-[(E)-2-[6-(diethoxyphosphorylmethyl)naphthalen-2-yl]ethenyl]-1-ethyl-3,4-dihydro-2H-quinoline.
What is the SMILES notation for 6-[(E)-2-[6-(diethoxyphosphorylmethyl)naphthalen-2-yl]ethenyl]-1-ethyl-3,4-dihydro-2H-quinoline?
The canonical SMILES for 6-[(E)-2-[6-(diethoxyphosphorylmethyl)naphthalen-2-yl]ethenyl]-1-ethyl-3,4-dihydro-2H-quinoline is CCOP(=O)(Cc1ccc2cc(/C=C/c3ccc4c(c3)CCCN4CC)ccc2c1)OCC.
What is the InChIKey of 6-[(E)-2-[6-(diethoxyphosphorylmethyl)naphthalen-2-yl]ethenyl]-1-ethyl-3,4-dihydro-2H-quinoline?
The InChIKey is YWVUVUSQXPUBGN-MDZDMXLPSA-N. The full InChI is InChI=1S/C28H34NO3P/c1-4-29-17-7-8-27-19-23(13-16-28(27)29)10-9-22-11-14-26-20-24(12-15-25(26)18-22)21-33(30,31-5-2)32-6-3/h9-16,18-20H,4-8,17,21H2,1-3H3/b10-9+.
What are the key properties of 6-[(E)-2-[6-(diethoxyphosphorylmethyl)naphthalen-2-yl]ethenyl]-1-ethyl-3,4-dihydro-2H-quinoline?
6-[(E)-2-[6-(diethoxyphosphorylmethyl)naphthalen-2-yl]ethenyl]-1-ethyl-3,4-dihydro-2H-quinoline has a molecular weight of 463.56 g/mol, XLogP of 7.55, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-2-[6-(diethoxyphosphorylmethyl)naphthalen-2-yl]ethenyl]-1-ethyl-3,4-dihydro-2H-quinoline is sourced from PubChem (CID 91745584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).