methyl 3-[[3,5-bis(2-dimethoxyphosphorylethyl)phenyl]methyl]-5-[(E)-2-diethoxyphosphorylethenyl]benzoate

C29H43O11P3 — CID 139533605

IUPACmethyl 3-[[3,5-bis(2-dimethoxyphosphorylethyl)phenyl]methyl]-5-[(E)-2-diethoxyphosphorylethenyl]benzoate
SMILESCCOP(=O)(/C=C/c1cc(Cc2cc(CCP(=O)(OC)OC)cc(CCP(=O)(OC)OC)c2)cc(C(=O)OC)c1)OCC
InChIInChI=1S/C29H43O11P3/c1-8-39-43(33,40-9-2)15-12-25-19-27(22-28(21-25)29(30)34-3)20-26-17-23(10-13-41(31,35-4)36-5)16-24(18-26)11-14-42(32,37-6)38-7/h12,15-19,21-22H,8-11,13-14,20H2,1-7H3/b15-12+
InChIKeyMKPSJQUWONWMCA-NTCAYCPXSA-N
MW660.57 g/mol
LogP7.36
Rot. Bonds19

About methyl 3-[[3,5-bis(2-dimethoxyphosphorylethyl)phenyl]methyl]-5-[(E)-2-diethoxyphosphorylethenyl]benzoate

methyl 3-[[3,5-bis(2-dimethoxyphosphorylethyl)phenyl]methyl]-5-[(E)-2-diethoxyphosphorylethenyl]benzoate (PubChem CID 139533605) has the molecular formula C29H43O11P3 and a molecular weight of 660.57 g/mol. Its IUPAC name is methyl 3-[[3,5-bis(2-dimethoxyphosphorylethyl)phenyl]methyl]-5-[(E)-2-diethoxyphosphorylethenyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3,5-bis(2-dimethoxyphosphorylethyl)phenyl]methyl]-5-[(E)-2-diethoxyphosphorylethenyl]benzoate
PubChem CID139533605
Molecular FormulaC29H43O11P3
Molecular Weight660.57 g/mol
Exact Mass660.20
IUPAC Namemethyl 3-[[3,5-bis(2-dimethoxyphosphorylethyl)phenyl]methyl]-5-[(E)-2-diethoxyphosphorylethenyl]benzoate
SMILESCCOP(=O)(/C=C/c1cc(Cc2cc(CCP(=O)(OC)OC)cc(CCP(=O)(OC)OC)c2)cc(C(=O)OC)c1)OCC
InChIInChI=1S/C29H43O11P3/c1-8-39-43(33,40-9-2)15-12-25-19-27(22-28(21-25)29(30)34-3)20-26-17-23(10-13-41(31,35-4)36-5)16-24(18-26)11-14-42(32,37-6)38-7/h12,15-19,21-22H,8-11,13-14,20H2,1-7H3/b15-12+
InChIKeyMKPSJQUWONWMCA-NTCAYCPXSA-N
XLogP7.36
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500660.57
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-[[3-(bromomethyl)-5-(2-diethoxyphosphorylethyl)phenyl]methyl]-3,5-bis(2-dimethoxyphosphorylethyl)benzene
CID 139552653
4-[(E)-2-diethoxyphosphorylethenyl]benzoic acid
CID 20713084
methyl 3-ethenyl-5-ethylbenzoate
CID 118269406
methyl 3-[2-(3-methoxycarbonyl-5-methylphenyl)ethyl]-5-methylbenzoate
CID 118119638
1-[(Z)-2-diethoxyphosphorylethenyl]-4-methoxybenzene
CID 122219691
N-(diethoxyphosphorylmethyl)-3,5-bis(dimethoxyphosphorylmethyl)benzamide
CID 102245240
methyl 3,5-bis[(E)-3-methoxyprop-1-enyl]benzoate
CID 57456870
dimethyl 5-decylbenzene-1,3-dicarboxylate
CID 90349980
methyl 3-bromo-5-(3-chloropropyl)benzoate
CID 134648499
3-ethyl-5-[[3-ethyl-5-(methylcarbamoyl)phenyl]methyl]-N-methylbenzamide
CID 159329944
ethyl 3-formyl-5-(3-oxopropyl)benzoate
CID 134642858
methyl 4-(2-diethoxyphosphorylacetyl)benzoate
CID 86060714

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3,5-bis(2-dimethoxyphosphorylethyl)phenyl]methyl]-5-[(E)-2-diethoxyphosphorylethenyl]benzoate?
The IUPAC name of methyl 3-[[3,5-bis(2-dimethoxyphosphorylethyl)phenyl]methyl]-5-[(E)-2-diethoxyphosphorylethenyl]benzoate (CID 139533605) is methyl 3-[[3,5-bis(2-dimethoxyphosphorylethyl)phenyl]methyl]-5-[(E)-2-diethoxyphosphorylethenyl]benzoate.
What is the SMILES notation for methyl 3-[[3,5-bis(2-dimethoxyphosphorylethyl)phenyl]methyl]-5-[(E)-2-diethoxyphosphorylethenyl]benzoate?
The canonical SMILES for methyl 3-[[3,5-bis(2-dimethoxyphosphorylethyl)phenyl]methyl]-5-[(E)-2-diethoxyphosphorylethenyl]benzoate is CCOP(=O)(/C=C/c1cc(Cc2cc(CCP(=O)(OC)OC)cc(CCP(=O)(OC)OC)c2)cc(C(=O)OC)c1)OCC.
What is the InChIKey of methyl 3-[[3,5-bis(2-dimethoxyphosphorylethyl)phenyl]methyl]-5-[(E)-2-diethoxyphosphorylethenyl]benzoate?
The InChIKey is MKPSJQUWONWMCA-NTCAYCPXSA-N. The full InChI is InChI=1S/C29H43O11P3/c1-8-39-43(33,40-9-2)15-12-25-19-27(22-28(21-25)29(30)34-3)20-26-17-23(10-13-41(31,35-4)36-5)16-24(18-26)11-14-42(32,37-6)38-7/h12,15-19,21-22H,8-11,13-14,20H2,1-7H3/b15-12+.
What are the key properties of methyl 3-[[3,5-bis(2-dimethoxyphosphorylethyl)phenyl]methyl]-5-[(E)-2-diethoxyphosphorylethenyl]benzoate?
methyl 3-[[3,5-bis(2-dimethoxyphosphorylethyl)phenyl]methyl]-5-[(E)-2-diethoxyphosphorylethenyl]benzoate has a molecular weight of 660.57 g/mol, XLogP of 7.36, 19 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3,5-bis(2-dimethoxyphosphorylethyl)phenyl]methyl]-5-[(E)-2-diethoxyphosphorylethenyl]benzoate is sourced from PubChem (CID 139533605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).