(2-chlorophenyl)methyl (Z)-3-dimethoxyphosphoryloxybut-2-enoate

C13H16ClO6P — CID 6434810

IUPAC(2-chlorophenyl)methyl (Z)-3-dimethoxyphosphoryloxybut-2-enoate
SMILESCOP(=O)(OC)O/C(C)=C\C(=O)OCc1ccccc1Cl
InChIInChI=1S/C13H16ClO6P/c1-10(20-21(16,17-2)18-3)8-13(15)19-9-11-6-4-5-7-12(11)14/h4-8H,9H2,1-3H3/b10-8-
InChIKeyAEKQPEXBWPJBEH-NTMALXAHSA-N
MW334.69 g/mol
LogP3.70
Rot. Bonds7

About (2-chlorophenyl)methyl (Z)-3-dimethoxyphosphoryloxybut-2-enoate

(2-chlorophenyl)methyl (Z)-3-dimethoxyphosphoryloxybut-2-enoate (PubChem CID 6434810) has the molecular formula C13H16ClO6P and a molecular weight of 334.69 g/mol. Its IUPAC name is (2-chlorophenyl)methyl (Z)-3-dimethoxyphosphoryloxybut-2-enoate.

Molecular Properties

Compound Name(2-chlorophenyl)methyl (Z)-3-dimethoxyphosphoryloxybut-2-enoate
PubChem CID6434810
Molecular FormulaC13H16ClO6P
Molecular Weight334.69 g/mol
Exact Mass334.04
IUPAC Name(2-chlorophenyl)methyl (Z)-3-dimethoxyphosphoryloxybut-2-enoate
SMILESCOP(=O)(OC)O/C(C)=C\C(=O)OCc1ccccc1Cl
InChIInChI=1S/C13H16ClO6P/c1-10(20-21(16,17-2)18-3)8-13(15)19-9-11-6-4-5-7-12(11)14/h4-8H,9H2,1-3H3/b10-8-
InChIKeyAEKQPEXBWPJBEH-NTMALXAHSA-N
XLogP3.70
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.69
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-chlorophenyl)methyl (E)-4-aminobut-2-enoate
CID 150950859
(2-chlorophenyl)methyl 2-aminoacetate
CID 54593146
(2-chlorophenyl)methyl (2S)-3-amino-2-hydroxypropanoate
CID 107837533
(2-chlorophenyl)methyl (E)-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 7574706
ethyl (Z)-3-(2-chlorophenoxy)but-2-enoate
CID 66894720
methyl 2-bromo-3-[(2-chlorophenyl)methoxy]propanoate
CID 81091609
4-[(2-chlorophenyl)methoxy]butan-2-one
CID 62030218
1-phenylethyl (E)-3-[bis(trideuteriomethoxy)phosphoryloxy]but-2-enoate
CID 171382298
(2-chlorophenyl)methyl 4-amino-4-methylpentanoate
CID 62050226
methyl 5-(2-chlorophenyl)-3-methoxypent-2-enoate
CID 54022305
(2-chlorophenyl)methyl (2S)-2-amino-3-sulfanylpropanoate
CID 107774129
(2-chlorophenyl)methyl 4-fluoro-2-methylbenzoate
CID 113400401

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)methyl (Z)-3-dimethoxyphosphoryloxybut-2-enoate?
The IUPAC name of (2-chlorophenyl)methyl (Z)-3-dimethoxyphosphoryloxybut-2-enoate (CID 6434810) is (2-chlorophenyl)methyl (Z)-3-dimethoxyphosphoryloxybut-2-enoate.
What is the SMILES notation for (2-chlorophenyl)methyl (Z)-3-dimethoxyphosphoryloxybut-2-enoate?
The canonical SMILES for (2-chlorophenyl)methyl (Z)-3-dimethoxyphosphoryloxybut-2-enoate is COP(=O)(OC)O/C(C)=C\C(=O)OCc1ccccc1Cl.
What is the InChIKey of (2-chlorophenyl)methyl (Z)-3-dimethoxyphosphoryloxybut-2-enoate?
The InChIKey is AEKQPEXBWPJBEH-NTMALXAHSA-N. The full InChI is InChI=1S/C13H16ClO6P/c1-10(20-21(16,17-2)18-3)8-13(15)19-9-11-6-4-5-7-12(11)14/h4-8H,9H2,1-3H3/b10-8-.
What are the key properties of (2-chlorophenyl)methyl (Z)-3-dimethoxyphosphoryloxybut-2-enoate?
(2-chlorophenyl)methyl (Z)-3-dimethoxyphosphoryloxybut-2-enoate has a molecular weight of 334.69 g/mol, XLogP of 3.70, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)methyl (Z)-3-dimethoxyphosphoryloxybut-2-enoate is sourced from PubChem (CID 6434810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).