methyl (Z)-3-(4-chlorophenyl)-4-dimethoxyphosphorylbut-2-enoate

C13H16ClO5P — CID 50907879

IUPACmethyl (Z)-3-(4-chlorophenyl)-4-dimethoxyphosphorylbut-2-enoate
SMILESCOC(=O)/C=C(\CP(=O)(OC)OC)c1ccc(Cl)cc1
InChIInChI=1S/C13H16ClO5P/c1-17-13(15)8-11(9-20(16,18-2)19-3)10-4-6-12(14)7-5-10/h4-8H,9H2,1-3H3/b11-8+
InChIKeyQNYDGTZXVOCCOY-DHZHZOJOSA-N
MW318.69 g/mol
LogP3.38
Rot. Bonds6

About methyl (Z)-3-(4-chlorophenyl)-4-dimethoxyphosphorylbut-2-enoate

methyl (Z)-3-(4-chlorophenyl)-4-dimethoxyphosphorylbut-2-enoate (PubChem CID 50907879) has the molecular formula C13H16ClO5P and a molecular weight of 318.69 g/mol. Its IUPAC name is methyl (Z)-3-(4-chlorophenyl)-4-dimethoxyphosphorylbut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-(4-chlorophenyl)-4-dimethoxyphosphorylbut-2-enoate
PubChem CID50907879
Molecular FormulaC13H16ClO5P
Molecular Weight318.69 g/mol
Exact Mass318.04
IUPAC Namemethyl (Z)-3-(4-chlorophenyl)-4-dimethoxyphosphorylbut-2-enoate
SMILESCOC(=O)/C=C(\CP(=O)(OC)OC)c1ccc(Cl)cc1
InChIInChI=1S/C13H16ClO5P/c1-17-13(15)8-11(9-20(16,18-2)19-3)10-4-6-12(14)7-5-10/h4-8H,9H2,1-3H3/b11-8+
InChIKeyQNYDGTZXVOCCOY-DHZHZOJOSA-N
XLogP3.38
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.69
LogP ≤ 53.38
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

methyl (Z)-4-amino-3-(4-chlorophenyl)-4-oxobut-2-enoate
CID 139808821
1-(4-chlorophenoxy)-3-dimethoxyphosphorylpropan-2-one
CID 22151512
4-[(Z)-1-[(4-chlorobenzoyl)amino]-3-methoxy-3-oxoprop-1-enyl]benzoate
CID 2384695
methyl (E)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 51050269
methyl (2S)-2-[(4-chlorophenyl)methyl]-3-dimethoxyphosphorylpropanoate
CID 102381122
methyl (Z)-3-(4-chlorophenyl)-3-(2,2-difluorocyclopropyl)prop-2-enoate
CID 70873325
methyl (Z)-4-bromo-3-(4-methoxyphenyl)but-2-enoate
CID 131873738
methyl (Z)-4-[bis(4-chlorophenyl)methylamino]-3-methylbut-2-enoate
CID 58326239
4-chloro-N-[(1R)-2,2,2-trichloro-1-dimethoxyphosphorylethyl]benzamide
CID 34255344
N-[(Z)-1-(4-chlorophenyl)-2-dimethoxyphosphorylethenyl]acetamide
CID 101478074
dimethyl 2-(4-chloroanilino)but-2-enedioate
CID 2799108
4-chloro-N-(2-methoxyethyl)benzamide
CID 3457742

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-(4-chlorophenyl)-4-dimethoxyphosphorylbut-2-enoate?
The IUPAC name of methyl (Z)-3-(4-chlorophenyl)-4-dimethoxyphosphorylbut-2-enoate (CID 50907879) is methyl (Z)-3-(4-chlorophenyl)-4-dimethoxyphosphorylbut-2-enoate.
What is the SMILES notation for methyl (Z)-3-(4-chlorophenyl)-4-dimethoxyphosphorylbut-2-enoate?
The canonical SMILES for methyl (Z)-3-(4-chlorophenyl)-4-dimethoxyphosphorylbut-2-enoate is COC(=O)/C=C(\CP(=O)(OC)OC)c1ccc(Cl)cc1.
What is the InChIKey of methyl (Z)-3-(4-chlorophenyl)-4-dimethoxyphosphorylbut-2-enoate?
The InChIKey is QNYDGTZXVOCCOY-DHZHZOJOSA-N. The full InChI is InChI=1S/C13H16ClO5P/c1-17-13(15)8-11(9-20(16,18-2)19-3)10-4-6-12(14)7-5-10/h4-8H,9H2,1-3H3/b11-8+.
What are the key properties of methyl (Z)-3-(4-chlorophenyl)-4-dimethoxyphosphorylbut-2-enoate?
methyl (Z)-3-(4-chlorophenyl)-4-dimethoxyphosphorylbut-2-enoate has a molecular weight of 318.69 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-(4-chlorophenyl)-4-dimethoxyphosphorylbut-2-enoate is sourced from PubChem (CID 50907879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).