tert-butyl (Z)-2-(dimethoxyphosphorylmethyl)-3-(4-methoxyphenyl)prop-2-enoate

C17H25O6P — CID 102381107

IUPACtert-butyl (Z)-2-(dimethoxyphosphorylmethyl)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C(\CP(=O)(OC)OC)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H25O6P/c1-17(2,3)23-16(18)14(12-24(19,21-5)22-6)11-13-7-9-15(20-4)10-8-13/h7-11H,12H2,1-6H3/b14-11+
InChIKeyTXASODXYFFYWAI-SDNWHVSQSA-N
MW356.36 g/mol
LogP3.91
Rot. Bonds7

About tert-butyl (Z)-2-(dimethoxyphosphorylmethyl)-3-(4-methoxyphenyl)prop-2-enoate

tert-butyl (Z)-2-(dimethoxyphosphorylmethyl)-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 102381107) has the molecular formula C17H25O6P and a molecular weight of 356.36 g/mol. Its IUPAC name is tert-butyl (Z)-2-(dimethoxyphosphorylmethyl)-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (Z)-2-(dimethoxyphosphorylmethyl)-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID102381107
Molecular FormulaC17H25O6P
Molecular Weight356.36 g/mol
Exact Mass356.14
IUPAC Nametert-butyl (Z)-2-(dimethoxyphosphorylmethyl)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C(\CP(=O)(OC)OC)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H25O6P/c1-17(2,3)23-16(18)14(12-24(19,21-5)22-6)11-13-7-9-15(20-4)10-8-13/h7-11H,12H2,1-6H3/b14-11+
InChIKeyTXASODXYFFYWAI-SDNWHVSQSA-N
XLogP3.91
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.36
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

methyl (2E)-2-[(4-methoxyphenyl)methylidene]-4-oxopentanoate
CID 16664758
ethyl (Z)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
CID 101204979
tert-butyl (2E)-5-chloro-2-[(3-methoxy-4-methylphenyl)methylidene]pentanoate
CID 143996420
(E)-1-dimethoxyphosphoryl-2-(4-methoxyphenyl)ethenol
CID 13199975
methyl (Z)-3-(4-methoxyphenyl)-2-(trifluoromethylsulfanylmethyl)prop-2-enoate
CID 138974440
methyl (Z)-2-(diethoxyphosphorylmethyl)-3-(4-methylphenyl)prop-2-enoate
CID 15262990
methyl (E)-2-[(methoxycarbonylamino)methyl]-3-(4-methoxyphenyl)prop-2-enoate
CID 102356904
(E)-2-diethoxyphosphoryl-3-(4-methoxyphenyl)prop-2-enoic acid
CID 102323559
tert-butyl 2-benzylidenedecanoate
CID 150110674
tert-butyl 2-[(4-methoxyphenyl)methoxy]prop-2-enoate
CID 11380047
3-[(4-methoxyphenyl)methylidene]octan-2-one
CID 68526901
(E)-2-hydroxy-3-(4-methoxyphenyl)prop-2-enoic acid
CID 11019723

Frequently Asked Questions

What is the IUPAC name of tert-butyl (Z)-2-(dimethoxyphosphorylmethyl)-3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of tert-butyl (Z)-2-(dimethoxyphosphorylmethyl)-3-(4-methoxyphenyl)prop-2-enoate (CID 102381107) is tert-butyl (Z)-2-(dimethoxyphosphorylmethyl)-3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for tert-butyl (Z)-2-(dimethoxyphosphorylmethyl)-3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for tert-butyl (Z)-2-(dimethoxyphosphorylmethyl)-3-(4-methoxyphenyl)prop-2-enoate is COc1ccc(/C=C(\CP(=O)(OC)OC)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (Z)-2-(dimethoxyphosphorylmethyl)-3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is TXASODXYFFYWAI-SDNWHVSQSA-N. The full InChI is InChI=1S/C17H25O6P/c1-17(2,3)23-16(18)14(12-24(19,21-5)22-6)11-13-7-9-15(20-4)10-8-13/h7-11H,12H2,1-6H3/b14-11+.
What are the key properties of tert-butyl (Z)-2-(dimethoxyphosphorylmethyl)-3-(4-methoxyphenyl)prop-2-enoate?
tert-butyl (Z)-2-(dimethoxyphosphorylmethyl)-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 356.36 g/mol, XLogP of 3.91, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (Z)-2-(dimethoxyphosphorylmethyl)-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 102381107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).