methyl (E)-3-(2-diphenylphosphoryl-2H-quinolin-1-yl)prop-2-enoate

C25H22NO3P — CID 132519611

IUPACmethyl (E)-3-(2-diphenylphosphoryl-2H-quinolin-1-yl)prop-2-enoate
SMILESCOC(=O)/C=C/N1c2ccccc2C=CC1P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H22NO3P/c1-29-25(27)18-19-26-23-15-9-8-10-20(23)16-17-24(26)30(28,21-11-4-2-5-12-21)22-13-6-3-7-14-22/h2-19,24H,1H3/b19-18+
InChIKeyRHQSPQBRAZSTGM-VHEBQXMUSA-N
MW415.43 g/mol
LogP4.55
Rot. Bonds5

About methyl (E)-3-(2-diphenylphosphoryl-2H-quinolin-1-yl)prop-2-enoate

methyl (E)-3-(2-diphenylphosphoryl-2H-quinolin-1-yl)prop-2-enoate (PubChem CID 132519611) has the molecular formula C25H22NO3P and a molecular weight of 415.43 g/mol. Its IUPAC name is methyl (E)-3-(2-diphenylphosphoryl-2H-quinolin-1-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(2-diphenylphosphoryl-2H-quinolin-1-yl)prop-2-enoate
PubChem CID132519611
Molecular FormulaC25H22NO3P
Molecular Weight415.43 g/mol
Exact Mass415.13
IUPAC Namemethyl (E)-3-(2-diphenylphosphoryl-2H-quinolin-1-yl)prop-2-enoate
SMILESCOC(=O)/C=C/N1c2ccccc2C=CC1P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H22NO3P/c1-29-25(27)18-19-26-23-15-9-8-10-20(23)16-17-24(26)30(28,21-11-4-2-5-12-21)22-13-6-3-7-14-22/h2-19,24H,1H3/b19-18+
InChIKeyRHQSPQBRAZSTGM-VHEBQXMUSA-N
XLogP4.55
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

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ethyl (E)-3-(2-diphenylphosphoryl-2H-quinolin-1-yl)prop-2-enoate
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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(2-diphenylphosphoryl-2H-quinolin-1-yl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(2-diphenylphosphoryl-2H-quinolin-1-yl)prop-2-enoate (CID 132519611) is methyl (E)-3-(2-diphenylphosphoryl-2H-quinolin-1-yl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(2-diphenylphosphoryl-2H-quinolin-1-yl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(2-diphenylphosphoryl-2H-quinolin-1-yl)prop-2-enoate is COC(=O)/C=C/N1c2ccccc2C=CC1P(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl (E)-3-(2-diphenylphosphoryl-2H-quinolin-1-yl)prop-2-enoate?
The InChIKey is RHQSPQBRAZSTGM-VHEBQXMUSA-N. The full InChI is InChI=1S/C25H22NO3P/c1-29-25(27)18-19-26-23-15-9-8-10-20(23)16-17-24(26)30(28,21-11-4-2-5-12-21)22-13-6-3-7-14-22/h2-19,24H,1H3/b19-18+.
What are the key properties of methyl (E)-3-(2-diphenylphosphoryl-2H-quinolin-1-yl)prop-2-enoate?
methyl (E)-3-(2-diphenylphosphoryl-2H-quinolin-1-yl)prop-2-enoate has a molecular weight of 415.43 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(2-diphenylphosphoryl-2H-quinolin-1-yl)prop-2-enoate is sourced from PubChem (CID 132519611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).