ethyl (E)-2-diethoxyphosphoryl-3-(2-tridec-1-ynylphenyl)prop-2-enoate

C28H43O5P — CID 15284941

IUPACethyl (E)-2-diethoxyphosphoryl-3-(2-tridec-1-ynylphenyl)prop-2-enoate
SMILESCCCCCCCCCCCC#Cc1ccccc1/C=C(\C(=O)OCC)P(=O)(OCC)OCC
InChIInChI=1S/C28H43O5P/c1-5-9-10-11-12-13-14-15-16-17-18-21-25-22-19-20-23-26(25)24-27(28(29)31-6-2)34(30,32-7-3)33-8-4/h19-20,22-24H,5-17H2,1-4H3/b27-24+
InChIKeyLZFUEQFVMYUREQ-SOYKGTTHSA-N
MW490.62 g/mol
LogP8.13
Rot. Bonds17

About ethyl (E)-2-diethoxyphosphoryl-3-(2-tridec-1-ynylphenyl)prop-2-enoate

ethyl (E)-2-diethoxyphosphoryl-3-(2-tridec-1-ynylphenyl)prop-2-enoate (PubChem CID 15284941) has the molecular formula C28H43O5P and a molecular weight of 490.62 g/mol. Its IUPAC name is ethyl (E)-2-diethoxyphosphoryl-3-(2-tridec-1-ynylphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-diethoxyphosphoryl-3-(2-tridec-1-ynylphenyl)prop-2-enoate
PubChem CID15284941
Molecular FormulaC28H43O5P
Molecular Weight490.62 g/mol
Exact Mass490.28
IUPAC Nameethyl (E)-2-diethoxyphosphoryl-3-(2-tridec-1-ynylphenyl)prop-2-enoate
SMILESCCCCCCCCCCCC#Cc1ccccc1/C=C(\C(=O)OCC)P(=O)(OCC)OCC
InChIInChI=1S/C28H43O5P/c1-5-9-10-11-12-13-14-15-16-17-18-21-25-22-19-20-23-26(25)24-27(28(29)31-6-2)34(30,32-7-3)33-8-4/h19-20,22-24H,5-17H2,1-4H3/b27-24+
InChIKeyLZFUEQFVMYUREQ-SOYKGTTHSA-N
XLogP8.13
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.62
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2-oct-1-ynylphenyl)prop-2-enoic acid
CID 69252054
3-(2-non-1-ynylphenyl)prop-2-enoic acid
CID 76841458
diethyl 2-(2-hept-1-ynylphenyl)propanedioate
CID 11566127
ethyl 3-oct-1-ynylpyridine-2-carboxylate
CID 118976104
1-diethoxyphosphoryl-2-hex-1-ynylbenzene
CID 12988807
N-(2-oct-1-ynylphenyl)acetamide
CID 11658791
ethyl (E)-2-diethoxyphosphoryl-3-(3-methylphenyl)prop-2-enoate
CID 23419513
ethyl 4-[2-[4-[2-(4-dodec-1-ynylnaphthalen-1-yl)ethynyl]naphthalen-1-yl]ethynyl]naphthalene-1-carboxylate
CID 71696773
methyl 2-[(2-hex-1-ynylphenyl)methylideneamino]acetate
CID 102342307
1-dec-1-ynyl-2-isocyanatobenzene
CID 101208885
1-[(Z)-1,2-dichloroethenoxy]-2-hept-1-ynylbenzene
CID 135066870
3-(2-dodec-1-ynylphenyl)propanoic acid
CID 151187733

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-diethoxyphosphoryl-3-(2-tridec-1-ynylphenyl)prop-2-enoate?
The IUPAC name of ethyl (E)-2-diethoxyphosphoryl-3-(2-tridec-1-ynylphenyl)prop-2-enoate (CID 15284941) is ethyl (E)-2-diethoxyphosphoryl-3-(2-tridec-1-ynylphenyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-diethoxyphosphoryl-3-(2-tridec-1-ynylphenyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-2-diethoxyphosphoryl-3-(2-tridec-1-ynylphenyl)prop-2-enoate is CCCCCCCCCCCC#Cc1ccccc1/C=C(\C(=O)OCC)P(=O)(OCC)OCC.
What is the InChIKey of ethyl (E)-2-diethoxyphosphoryl-3-(2-tridec-1-ynylphenyl)prop-2-enoate?
The InChIKey is LZFUEQFVMYUREQ-SOYKGTTHSA-N. The full InChI is InChI=1S/C28H43O5P/c1-5-9-10-11-12-13-14-15-16-17-18-21-25-22-19-20-23-26(25)24-27(28(29)31-6-2)34(30,32-7-3)33-8-4/h19-20,22-24H,5-17H2,1-4H3/b27-24+.
What are the key properties of ethyl (E)-2-diethoxyphosphoryl-3-(2-tridec-1-ynylphenyl)prop-2-enoate?
ethyl (E)-2-diethoxyphosphoryl-3-(2-tridec-1-ynylphenyl)prop-2-enoate has a molecular weight of 490.62 g/mol, XLogP of 8.13, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-diethoxyphosphoryl-3-(2-tridec-1-ynylphenyl)prop-2-enoate is sourced from PubChem (CID 15284941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).