ethyl (E)-3-[2-(2-diphenylphosphorylphenyl)thiophen-3-yl]prop-2-enoate

C27H23O3PS — CID 134957819

IUPACethyl (E)-3-[2-(2-diphenylphosphorylphenyl)thiophen-3-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccsc1-c1ccccc1P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H23O3PS/c1-2-30-26(28)18-17-21-19-20-32-27(21)24-15-9-10-16-25(24)31(29,22-11-5-3-6-12-22)23-13-7-4-8-14-23/h3-20H,2H2,1H3/b18-17+
InChIKeyDCXBQJVVHXFRJF-ISLYRVAYSA-N
MW458.52 g/mol
LogP5.63
Rot. Bonds7

About ethyl (E)-3-[2-(2-diphenylphosphorylphenyl)thiophen-3-yl]prop-2-enoate

ethyl (E)-3-[2-(2-diphenylphosphorylphenyl)thiophen-3-yl]prop-2-enoate (PubChem CID 134957819) has the molecular formula C27H23O3PS and a molecular weight of 458.52 g/mol. Its IUPAC name is ethyl (E)-3-[2-(2-diphenylphosphorylphenyl)thiophen-3-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[2-(2-diphenylphosphorylphenyl)thiophen-3-yl]prop-2-enoate
PubChem CID134957819
Molecular FormulaC27H23O3PS
Molecular Weight458.52 g/mol
Exact Mass458.11
IUPAC Nameethyl (E)-3-[2-(2-diphenylphosphorylphenyl)thiophen-3-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccsc1-c1ccccc1P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H23O3PS/c1-2-30-26(28)18-17-21-19-20-32-27(21)24-15-9-10-16-25(24)31(29,22-11-5-3-6-12-22)23-13-7-4-8-14-23/h3-20H,2H2,1H3/b18-17+
InChIKeyDCXBQJVVHXFRJF-ISLYRVAYSA-N
XLogP5.63
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.52
LogP ≤ 55.63
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 3-[2-[phenyl(pyridin-2-yl)phosphoryl]phenyl]prop-2-enoate
CID 155666561
(E)-3-[2-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]phenyl]prop-2-enoic acid
CID 22301101
ethyl (E)-3-[2-[2-diphenylphosphoryl-4-(trifluoromethyl)phenyl]-3-methylphenyl]prop-2-enoate
CID 102110201
ethyl (E)-3-(2-methylselanylphenyl)prop-2-enoate
CID 134890301
ethyl (E)-3-(1-benzothiophen-3-yl)prop-2-enoate
CID 67918737
ethyl 3-(2-iodophenyl)prop-2-enoate
CID 74333106
ethyl 3-(2-aminophenyl)prop-2-enoate;hydrochloride
CID 70254002
ethyl (Z)-3-naphthalen-1-ylprop-2-enoate
CID 101030806
ethyl 3-(4-benzoylphenyl)prop-2-enoate
CID 73018400
ethyl 3-(3-chlorothiophen-2-yl)prop-2-enoate
CID 169481309
2-(3-ethoxy-3-oxoprop-1-enyl)-6-methoxybenzoic acid
CID 169480788
ethyl 2-[methyl(diphenyl)-λ5-phosphanylidene]acetate
CID 11471690

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[2-(2-diphenylphosphorylphenyl)thiophen-3-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[2-(2-diphenylphosphorylphenyl)thiophen-3-yl]prop-2-enoate (CID 134957819) is ethyl (E)-3-[2-(2-diphenylphosphorylphenyl)thiophen-3-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[2-(2-diphenylphosphorylphenyl)thiophen-3-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[2-(2-diphenylphosphorylphenyl)thiophen-3-yl]prop-2-enoate is CCOC(=O)/C=C/c1ccsc1-c1ccccc1P(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl (E)-3-[2-(2-diphenylphosphorylphenyl)thiophen-3-yl]prop-2-enoate?
The InChIKey is DCXBQJVVHXFRJF-ISLYRVAYSA-N. The full InChI is InChI=1S/C27H23O3PS/c1-2-30-26(28)18-17-21-19-20-32-27(21)24-15-9-10-16-25(24)31(29,22-11-5-3-6-12-22)23-13-7-4-8-14-23/h3-20H,2H2,1H3/b18-17+.
What are the key properties of ethyl (E)-3-[2-(2-diphenylphosphorylphenyl)thiophen-3-yl]prop-2-enoate?
ethyl (E)-3-[2-(2-diphenylphosphorylphenyl)thiophen-3-yl]prop-2-enoate has a molecular weight of 458.52 g/mol, XLogP of 5.63, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[2-(2-diphenylphosphorylphenyl)thiophen-3-yl]prop-2-enoate is sourced from PubChem (CID 134957819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).