benzyl (E)-4-diethoxyphosphoryl-4,4-difluoro-3-methylbut-2-enoate

C16H21F2O5P — CID 10690002

IUPACbenzyl (E)-4-diethoxyphosphoryl-4,4-difluoro-3-methylbut-2-enoate
SMILESCCOP(=O)(OCC)C(F)(F)/C(C)=C/C(=O)OCc1ccccc1
InChIInChI=1S/C16H21F2O5P/c1-4-22-24(20,23-5-2)16(17,18)13(3)11-15(19)21-12-14-9-7-6-8-10-14/h6-11H,4-5,12H2,1-3H3/b13-11+
InChIKeyOZVSIZPOCYARAZ-ACCUITESSA-N
MW362.31 g/mol
LogP4.53
Rot. Bonds9

About benzyl (E)-4-diethoxyphosphoryl-4,4-difluoro-3-methylbut-2-enoate

benzyl (E)-4-diethoxyphosphoryl-4,4-difluoro-3-methylbut-2-enoate (PubChem CID 10690002) has the molecular formula C16H21F2O5P and a molecular weight of 362.31 g/mol. Its IUPAC name is benzyl (E)-4-diethoxyphosphoryl-4,4-difluoro-3-methylbut-2-enoate.

Molecular Properties

Compound Namebenzyl (E)-4-diethoxyphosphoryl-4,4-difluoro-3-methylbut-2-enoate
PubChem CID10690002
Molecular FormulaC16H21F2O5P
Molecular Weight362.31 g/mol
Exact Mass362.11
IUPAC Namebenzyl (E)-4-diethoxyphosphoryl-4,4-difluoro-3-methylbut-2-enoate
SMILESCCOP(=O)(OCC)C(F)(F)/C(C)=C/C(=O)OCc1ccccc1
InChIInChI=1S/C16H21F2O5P/c1-4-22-24(20,23-5-2)16(17,18)13(3)11-15(19)21-12-14-9-7-6-8-10-14/h6-11H,4-5,12H2,1-3H3/b13-11+
InChIKeyOZVSIZPOCYARAZ-ACCUITESSA-N
XLogP4.53
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.31
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

benzyl (E)-3-chlorobut-2-enoate
CID 122382753
benzyl 3-methylpent-2-enoate
CID 123956810
benzyl 4,4,4-trifluoro-3-(trifluoromethyl)but-2-enoate
CID 11120055
benzyl (Z)-3-methylhex-2-enoate
CID 70913507
2-diethoxyphosphoryl-2-fluoro-N-phenylmethoxypent-4-enamide
CID 140874718
benzyl N-[(2S)-2-diethoxyphosphoryl-1,1,1-trifluoro-4-phenylbut-3-yn-2-yl]carbamate
CID 139124709
benzyl (Z)-3-(dimethylamino)but-2-enoate
CID 139616986
dibenzyl 2-[2-(2-diethoxyphosphoryl-2,2-difluoroacetyl)pyrrol-2-yl]butanedioate
CID 57029636
benzyl (Z)-3-acetamidobut-2-enoate
CID 11031773
(3-diethoxyphosphoryl-3,3-difluoropropoxy)methylbenzene
CID 162539468
ethyl (E)-3-diethoxyphosphoryl-4-phenylbut-2-enoate
CID 13288536
acetic acid;benzyl 2,2,2-trifluoroacetate
CID 157158802

Frequently Asked Questions

What is the IUPAC name of benzyl (E)-4-diethoxyphosphoryl-4,4-difluoro-3-methylbut-2-enoate?
The IUPAC name of benzyl (E)-4-diethoxyphosphoryl-4,4-difluoro-3-methylbut-2-enoate (CID 10690002) is benzyl (E)-4-diethoxyphosphoryl-4,4-difluoro-3-methylbut-2-enoate.
What is the SMILES notation for benzyl (E)-4-diethoxyphosphoryl-4,4-difluoro-3-methylbut-2-enoate?
The canonical SMILES for benzyl (E)-4-diethoxyphosphoryl-4,4-difluoro-3-methylbut-2-enoate is CCOP(=O)(OCC)C(F)(F)/C(C)=C/C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (E)-4-diethoxyphosphoryl-4,4-difluoro-3-methylbut-2-enoate?
The InChIKey is OZVSIZPOCYARAZ-ACCUITESSA-N. The full InChI is InChI=1S/C16H21F2O5P/c1-4-22-24(20,23-5-2)16(17,18)13(3)11-15(19)21-12-14-9-7-6-8-10-14/h6-11H,4-5,12H2,1-3H3/b13-11+.
What are the key properties of benzyl (E)-4-diethoxyphosphoryl-4,4-difluoro-3-methylbut-2-enoate?
benzyl (E)-4-diethoxyphosphoryl-4,4-difluoro-3-methylbut-2-enoate has a molecular weight of 362.31 g/mol, XLogP of 4.53, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (E)-4-diethoxyphosphoryl-4,4-difluoro-3-methylbut-2-enoate is sourced from PubChem (CID 10690002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).