ethyl 3-[4-(diethoxyphosphanylmethyl)phenyl]prop-2-enoate

C16H23O4P — CID 57023493

IUPACethyl 3-[4-(diethoxyphosphanylmethyl)phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc(CP(OCC)OCC)cc1
InChIInChI=1S/C16H23O4P/c1-4-18-16(17)12-11-14-7-9-15(10-8-14)13-21(19-5-2)20-6-3/h7-12H,4-6,13H2,1-3H3
InChIKeyQTCGJWSIHVOHPE-UHFFFAOYSA-N
MW310.33 g/mol
LogP4.15
Rot. Bonds9

About ethyl 3-[4-(diethoxyphosphanylmethyl)phenyl]prop-2-enoate

ethyl 3-[4-(diethoxyphosphanylmethyl)phenyl]prop-2-enoate (PubChem CID 57023493) has the molecular formula C16H23O4P and a molecular weight of 310.33 g/mol. Its IUPAC name is ethyl 3-[4-(diethoxyphosphanylmethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[4-(diethoxyphosphanylmethyl)phenyl]prop-2-enoate
PubChem CID57023493
Molecular FormulaC16H23O4P
Molecular Weight310.33 g/mol
Exact Mass310.13
IUPAC Nameethyl 3-[4-(diethoxyphosphanylmethyl)phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc(CP(OCC)OCC)cc1
InChIInChI=1S/C16H23O4P/c1-4-18-16(17)12-11-14-7-9-15(10-8-14)13-21(19-5-2)20-6-3/h7-12H,4-6,13H2,1-3H3
InChIKeyQTCGJWSIHVOHPE-UHFFFAOYSA-N
XLogP4.15
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 54.15
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-(4-benzylphenyl)prop-2-enoate
CID 67528407
ethyl (E)-3-[4-(2,2-dihydroxyethyl)phenyl]prop-2-enoate
CID 20644926
ethyl (Z)-3-(4-hexylphenyl)prop-2-enoate
CID 11219172
ethyl 3-(4-hexylphenyl)prop-2-enoate
CID 72756118
ethyl (E)-3-(4-propanoylphenyl)prop-2-enoate
CID 18348054
ethyl (E)-3-[4-(4-bromophenyl)phenyl]prop-2-enoate
CID 10544468
ethyl (Z)-3-(4-methylsulfonylphenyl)prop-2-enoate
CID 86308026
ethyl 3-(3,4-diaminophenyl)prop-2-enoate
CID 169480115
ethyl 3-(4-benzoylphenyl)prop-2-enoate
CID 73018400
ethyl 3-[4-(N-[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]anilino)phenyl]prop-2-enoate
CID 139035919
ethyl acetate;ethyl (E)-3-phenylprop-2-enoate
CID 163289975
ethyl (E)-3-(4-pyrrol-1-ylphenyl)prop-2-enoate
CID 18923354

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(diethoxyphosphanylmethyl)phenyl]prop-2-enoate?
The IUPAC name of ethyl 3-[4-(diethoxyphosphanylmethyl)phenyl]prop-2-enoate (CID 57023493) is ethyl 3-[4-(diethoxyphosphanylmethyl)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[4-(diethoxyphosphanylmethyl)phenyl]prop-2-enoate?
The canonical SMILES for ethyl 3-[4-(diethoxyphosphanylmethyl)phenyl]prop-2-enoate is CCOC(=O)C=Cc1ccc(CP(OCC)OCC)cc1.
What is the InChIKey of ethyl 3-[4-(diethoxyphosphanylmethyl)phenyl]prop-2-enoate?
The InChIKey is QTCGJWSIHVOHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23O4P/c1-4-18-16(17)12-11-14-7-9-15(10-8-14)13-21(19-5-2)20-6-3/h7-12H,4-6,13H2,1-3H3.
What are the key properties of ethyl 3-[4-(diethoxyphosphanylmethyl)phenyl]prop-2-enoate?
ethyl 3-[4-(diethoxyphosphanylmethyl)phenyl]prop-2-enoate has a molecular weight of 310.33 g/mol, XLogP of 4.15, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(diethoxyphosphanylmethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 57023493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).