1-[chloro(diethoxyphosphoryl)methyl]-3-(diethoxyphosphorylmethyl)benzene

C16H27ClO6P2 — CID 10740436

IUPAC1-[chloro(diethoxyphosphoryl)methyl]-3-(diethoxyphosphorylmethyl)benzene
SMILESCCOP(=O)(Cc1cccc(C(Cl)P(=O)(OCC)OCC)c1)OCC
InChIInChI=1S/C16H27ClO6P2/c1-5-20-24(18,21-6-2)13-14-10-9-11-15(12-14)16(17)25(19,22-7-3)23-8-4/h9-12,16H,5-8,13H2,1-4H3
InChIKeyMHBOWLSLAJUOJZ-UHFFFAOYSA-N
MW412.79 g/mol
LogP5.96
Rot. Bonds12

About 1-[chloro(diethoxyphosphoryl)methyl]-3-(diethoxyphosphorylmethyl)benzene

1-[chloro(diethoxyphosphoryl)methyl]-3-(diethoxyphosphorylmethyl)benzene (PubChem CID 10740436) has the molecular formula C16H27ClO6P2 and a molecular weight of 412.79 g/mol. Its IUPAC name is 1-[chloro(diethoxyphosphoryl)methyl]-3-(diethoxyphosphorylmethyl)benzene.

Molecular Properties

Compound Name1-[chloro(diethoxyphosphoryl)methyl]-3-(diethoxyphosphorylmethyl)benzene
PubChem CID10740436
Molecular FormulaC16H27ClO6P2
Molecular Weight412.79 g/mol
Exact Mass412.10
IUPAC Name1-[chloro(diethoxyphosphoryl)methyl]-3-(diethoxyphosphorylmethyl)benzene
SMILESCCOP(=O)(Cc1cccc(C(Cl)P(=O)(OCC)OCC)c1)OCC
InChIInChI=1S/C16H27ClO6P2/c1-5-20-24(18,21-6-2)13-14-10-9-11-15(12-14)16(17)25(19,22-7-3)23-8-4/h9-12,16H,5-8,13H2,1-4H3
InChIKeyMHBOWLSLAJUOJZ-UHFFFAOYSA-N
XLogP5.96
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.79
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl 3-(diethoxyphosphorylmethyl)benzoate
CID 10926532
2-[3-(diethoxyphosphorylmethyl)phenoxy]-6-methylpyridine
CID 86623900
bis(diethoxyphosphoryl)methylbenzene
CID 11132243
(S)-diethoxyphosphoryl-(3-phenylmethoxyphenyl)methanamine
CID 171191904
1-[[benzyl(ethoxy)phosphoryl]oxymethyl]-2-chlorobenzene
CID 173306298
1-[bromo(diethoxyphosphoryl)methyl]-3-methylbenzene
CID 100953017
4-(diethoxyphosphorylmethyl)-2-fluoroaniline
CID 86697720
(R)-(3-bromophenyl)-diethoxyphosphorylmethanol
CID 129391567
1-(diethoxyphosphorylmethyl)-4-methoxybenzene
CID 4063826
1-(diethoxyphosphorylmethyl)-4-[tris[4-(diethoxyphosphorylmethyl)phenyl]methyl]benzene
CID 10920093
1,3-bis(diethoxyphosphorylmethyl)-5-[[ethoxy(methyl)phosphoryl]methyl]benzene;propane
CID 142864650
1-(diethoxyphosphorylmethyl)-3,5-bis(3-methoxypropyl)benzene
CID 90738647

Frequently Asked Questions

What is the IUPAC name of 1-[chloro(diethoxyphosphoryl)methyl]-3-(diethoxyphosphorylmethyl)benzene?
The IUPAC name of 1-[chloro(diethoxyphosphoryl)methyl]-3-(diethoxyphosphorylmethyl)benzene (CID 10740436) is 1-[chloro(diethoxyphosphoryl)methyl]-3-(diethoxyphosphorylmethyl)benzene.
What is the SMILES notation for 1-[chloro(diethoxyphosphoryl)methyl]-3-(diethoxyphosphorylmethyl)benzene?
The canonical SMILES for 1-[chloro(diethoxyphosphoryl)methyl]-3-(diethoxyphosphorylmethyl)benzene is CCOP(=O)(Cc1cccc(C(Cl)P(=O)(OCC)OCC)c1)OCC.
What is the InChIKey of 1-[chloro(diethoxyphosphoryl)methyl]-3-(diethoxyphosphorylmethyl)benzene?
The InChIKey is MHBOWLSLAJUOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27ClO6P2/c1-5-20-24(18,21-6-2)13-14-10-9-11-15(12-14)16(17)25(19,22-7-3)23-8-4/h9-12,16H,5-8,13H2,1-4H3.
What are the key properties of 1-[chloro(diethoxyphosphoryl)methyl]-3-(diethoxyphosphorylmethyl)benzene?
1-[chloro(diethoxyphosphoryl)methyl]-3-(diethoxyphosphorylmethyl)benzene has a molecular weight of 412.79 g/mol, XLogP of 5.96, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[chloro(diethoxyphosphoryl)methyl]-3-(diethoxyphosphorylmethyl)benzene is sourced from PubChem (CID 10740436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).