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

C26H24NO3P — CID 132519612

IUPACethyl (E)-3-(2-diphenylphosphoryl-2H-quinolin-1-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/N1c2ccccc2C=CC1P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H24NO3P/c1-2-30-26(28)19-20-27-24-16-10-9-11-21(24)17-18-25(27)31(29,22-12-5-3-6-13-22)23-14-7-4-8-15-23/h3-20,25H,2H2,1H3/b20-19+
InChIKeyNKANNZIBTWYQNS-FMQUCBEESA-N
MW429.46 g/mol
LogP4.94
Rot. Bonds6

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

ethyl (E)-3-(2-diphenylphosphoryl-2H-quinolin-1-yl)prop-2-enoate (PubChem CID 132519612) has the molecular formula C26H24NO3P and a molecular weight of 429.46 g/mol. Its IUPAC name is ethyl (E)-3-(2-diphenylphosphoryl-2H-quinolin-1-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(2-diphenylphosphoryl-2H-quinolin-1-yl)prop-2-enoate
PubChem CID132519612
Molecular FormulaC26H24NO3P
Molecular Weight429.46 g/mol
Exact Mass429.15
IUPAC Nameethyl (E)-3-(2-diphenylphosphoryl-2H-quinolin-1-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/N1c2ccccc2C=CC1P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H24NO3P/c1-2-30-26(28)19-20-27-24-16-10-9-11-21(24)17-18-25(27)31(29,22-12-5-3-6-13-22)23-14-7-4-8-15-23/h3-20,25H,2H2,1H3/b20-19+
InChIKeyNKANNZIBTWYQNS-FMQUCBEESA-N
XLogP4.94
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.46
LogP ≤ 54.94
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

ethyl (E)-3-(N-[bis(2,2,2-trifluoroethoxy)phosphoryl-phenylmethyl]anilino)prop-2-enoate
CID 154709354
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CID 58788916
Ethyl 3-[3-(dibenzylamino)-4-fluorophenyl]prop-2-enoate
CID 72424648
ethyl (E)-3-[2-[acetyl(2-cyclohexylideneethenyl)amino]phenyl]prop-2-enoate
CID 101805243
Diethyl 2-[2-(dimethoxyphosphoryl)quinolin-1(2h)-yl]maleate
CID 129838167
Diethyl 2-[2-(diethoxyphosphoryl)quinolin-1(2h)-yl]maleate
CID 129838284
methyl (E)-3-(2-diphenylphosphoryl-2H-quinolin-1-yl)prop-2-enoate
CID 132519611
methyl 1,2-diphenyl-2H-pyridine-5-carboxylate
CID 135066714
3-(1-phenyl-2H-quinolin-2-yl)prop-2-ynyl prop-2-enoate
CID 139248939
ethyl (E)-3-(3,4-dihydro-2H-quinolin-1-yl)prop-2-enoate
CID 154708786
Vzyaotmbcyopra-gxdhufhosa-
CID 10514380
ethyl 2-[2-(1-methyl-4H-quinolin-3-yl)cyclohexylidene]acetate
CID 54208010

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(2-diphenylphosphoryl-2H-quinolin-1-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(2-diphenylphosphoryl-2H-quinolin-1-yl)prop-2-enoate (CID 132519612) is ethyl (E)-3-(2-diphenylphosphoryl-2H-quinolin-1-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(2-diphenylphosphoryl-2H-quinolin-1-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(2-diphenylphosphoryl-2H-quinolin-1-yl)prop-2-enoate is CCOC(=O)/C=C/N1c2ccccc2C=CC1P(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl (E)-3-(2-diphenylphosphoryl-2H-quinolin-1-yl)prop-2-enoate?
The InChIKey is NKANNZIBTWYQNS-FMQUCBEESA-N. The full InChI is InChI=1S/C26H24NO3P/c1-2-30-26(28)19-20-27-24-16-10-9-11-21(24)17-18-25(27)31(29,22-12-5-3-6-13-22)23-14-7-4-8-15-23/h3-20,25H,2H2,1H3/b20-19+.
What are the key properties of ethyl (E)-3-(2-diphenylphosphoryl-2H-quinolin-1-yl)prop-2-enoate?
ethyl (E)-3-(2-diphenylphosphoryl-2H-quinolin-1-yl)prop-2-enoate has a molecular weight of 429.46 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(2-diphenylphosphoryl-2H-quinolin-1-yl)prop-2-enoate is sourced from PubChem (CID 132519612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).