(Z)-2-ethoxy-3-(4-hydroperoxyphenyl)-1-phosphanylprop-2-en-1-one

C11H13O4P — CID 163412259

IUPAC(Z)-2-ethoxy-3-(4-hydroperoxyphenyl)-1-phosphanylprop-2-en-1-one
SMILESCCO/C(=C\c1ccc(OO)cc1)C(=O)P
InChIInChI=1S/C11H13O4P/c1-2-14-10(11(12)16)7-8-3-5-9(15-13)6-4-8/h3-7,13H,2,16H2,1H3/b10-7-
InChIKeyABMFXQVWGYSUFF-YFHOEESVSA-N
MW240.19 g/mol
LogP2.32
Rot. Bonds5

About (Z)-2-ethoxy-3-(4-hydroperoxyphenyl)-1-phosphanylprop-2-en-1-one

(Z)-2-ethoxy-3-(4-hydroperoxyphenyl)-1-phosphanylprop-2-en-1-one (PubChem CID 163412259) has the molecular formula C11H13O4P and a molecular weight of 240.19 g/mol. Its IUPAC name is (Z)-2-ethoxy-3-(4-hydroperoxyphenyl)-1-phosphanylprop-2-en-1-one.

Molecular Properties

Compound Name(Z)-2-ethoxy-3-(4-hydroperoxyphenyl)-1-phosphanylprop-2-en-1-one
PubChem CID163412259
Molecular FormulaC11H13O4P
Molecular Weight240.19 g/mol
Exact Mass240.06
IUPAC Name(Z)-2-ethoxy-3-(4-hydroperoxyphenyl)-1-phosphanylprop-2-en-1-one
SMILESCCO/C(=C\c1ccc(OO)cc1)C(=O)P
InChIInChI=1S/C11H13O4P/c1-2-14-10(11(12)16)7-8-3-5-9(15-13)6-4-8/h3-7,13H,2,16H2,1H3/b10-7-
InChIKeyABMFXQVWGYSUFF-YFHOEESVSA-N
XLogP2.32
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.19
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

methyl (Z)-2-ethoxy-3-(4-methoxyphenyl)prop-2-enoate
CID 70545359
2-ethoxy-3-(4-ethylphenyl)prop-2-enoic acid
CID 139651424
3-(4-acetylphenyl)-2-ethoxyprop-2-enoic acid
CID 139651231
ethyl 2-fluoro-3-(4-phenoxyphenyl)prop-2-enoate
CID 625408
ethyl 2-phenoxy-3-phenylprop-2-enoate
CID 72829048
(Z)-2-ethoxy-3-(4-methoxyphenyl)prop-2-enal
CID 46183091
ethyl (2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxobutanoate
CID 5388605
ethyl (2E)-2-[(4-methoxyphenyl)methylidene]-3-oxobutanoate
CID 6019202
ethyl 3,4-bis(4-methoxyphenyl)but-3-enoate
CID 67000278
ethyl (Z)-2-ethoxy-3-[4-[2-(3-methylphenyl)-2-oxoethoxy]phenyl]prop-2-enoate
CID 118902203
ethyl (E)-2-butoxy-3-phenylprop-2-enoate
CID 70582415
ethyl (E)-3-(4-carbamoylphenyl)-2-methylprop-2-enoate
CID 104503414

Frequently Asked Questions

What is the IUPAC name of (Z)-2-ethoxy-3-(4-hydroperoxyphenyl)-1-phosphanylprop-2-en-1-one?
The IUPAC name of (Z)-2-ethoxy-3-(4-hydroperoxyphenyl)-1-phosphanylprop-2-en-1-one (CID 163412259) is (Z)-2-ethoxy-3-(4-hydroperoxyphenyl)-1-phosphanylprop-2-en-1-one.
What is the SMILES notation for (Z)-2-ethoxy-3-(4-hydroperoxyphenyl)-1-phosphanylprop-2-en-1-one?
The canonical SMILES for (Z)-2-ethoxy-3-(4-hydroperoxyphenyl)-1-phosphanylprop-2-en-1-one is CCO/C(=C\c1ccc(OO)cc1)C(=O)P.
What is the InChIKey of (Z)-2-ethoxy-3-(4-hydroperoxyphenyl)-1-phosphanylprop-2-en-1-one?
The InChIKey is ABMFXQVWGYSUFF-YFHOEESVSA-N. The full InChI is InChI=1S/C11H13O4P/c1-2-14-10(11(12)16)7-8-3-5-9(15-13)6-4-8/h3-7,13H,2,16H2,1H3/b10-7-.
What are the key properties of (Z)-2-ethoxy-3-(4-hydroperoxyphenyl)-1-phosphanylprop-2-en-1-one?
(Z)-2-ethoxy-3-(4-hydroperoxyphenyl)-1-phosphanylprop-2-en-1-one has a molecular weight of 240.19 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-ethoxy-3-(4-hydroperoxyphenyl)-1-phosphanylprop-2-en-1-one is sourced from PubChem (CID 163412259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).