1-[bis(diethoxyphosphoryl)methoxy]-3-chlorobenzene

C15H25ClO7P2 — CID 54291989

IUPAC1-[bis(diethoxyphosphoryl)methoxy]-3-chlorobenzene
SMILESCCOP(=O)(OCC)C(Oc1cccc(Cl)c1)P(=O)(OCC)OCC
InChIInChI=1S/C15H25ClO7P2/c1-5-19-24(17,20-6-2)15(25(18,21-7-3)22-8-4)23-14-11-9-10-13(16)12-14/h9-12,15H,5-8H2,1-4H3
InChIKeyRYDOYDPIRREUCV-UHFFFAOYSA-N
MW414.76 g/mol
LogP5.53
Rot. Bonds12

About 1-[bis(diethoxyphosphoryl)methoxy]-3-chlorobenzene

1-[bis(diethoxyphosphoryl)methoxy]-3-chlorobenzene (PubChem CID 54291989) has the molecular formula C15H25ClO7P2 and a molecular weight of 414.76 g/mol. Its IUPAC name is 1-[bis(diethoxyphosphoryl)methoxy]-3-chlorobenzene.

Molecular Properties

Compound Name1-[bis(diethoxyphosphoryl)methoxy]-3-chlorobenzene
PubChem CID54291989
Molecular FormulaC15H25ClO7P2
Molecular Weight414.76 g/mol
Exact Mass414.08
IUPAC Name1-[bis(diethoxyphosphoryl)methoxy]-3-chlorobenzene
SMILESCCOP(=O)(OCC)C(Oc1cccc(Cl)c1)P(=O)(OCC)OCC
InChIInChI=1S/C15H25ClO7P2/c1-5-19-24(17,20-6-2)15(25(18,21-7-3)22-8-4)23-14-11-9-10-13(16)12-14/h9-12,15H,5-8H2,1-4H3
InChIKeyRYDOYDPIRREUCV-UHFFFAOYSA-N
XLogP5.53
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.76
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-3-(1-methoxypropan-2-yloxy)benzene
CID 64765471
3-chloro-N-[diethoxyphosphoryl-(2-methoxyphenyl)methyl]aniline
CID 21210989
(2S)-2-(3-chlorophenoxy)-N,N-diethylpropanamide
CID 40538344
1-chloro-3-propan-2-yloxybenzene;hydrazine
CID 174829987
(3R)-3-(3-chlorophenoxy)butan-2-one
CID 1489403
(2R)-2-(3-chlorophenoxy)-N,N-bis(2-methylpropyl)propanamide
CID 897565
1-(3-chlorophenyl)-3-[diethoxyphosphoryl(phenyl)methyl]urea
CID 4037249
(3-chlorophenoxy)-N-(1-ethoxy-1-oxopropan-2-yl)phosphonamidic acid
CID 69006691
2-(3-chlorophenoxy)-N-(3-ethoxypropyl)propanamide
CID 46770327
ethyl 2-[bis(3-chlorophenoxy)phosphorylmethylamino]acetate
CID 88812468
2-(3-chlorophenoxy)propane-1,3-diol
CID 137319969
2-(3-chlorophenoxy)-N-ethoxyacetamide
CID 60700548

Frequently Asked Questions

What is the IUPAC name of 1-[bis(diethoxyphosphoryl)methoxy]-3-chlorobenzene?
The IUPAC name of 1-[bis(diethoxyphosphoryl)methoxy]-3-chlorobenzene (CID 54291989) is 1-[bis(diethoxyphosphoryl)methoxy]-3-chlorobenzene.
What is the SMILES notation for 1-[bis(diethoxyphosphoryl)methoxy]-3-chlorobenzene?
The canonical SMILES for 1-[bis(diethoxyphosphoryl)methoxy]-3-chlorobenzene is CCOP(=O)(OCC)C(Oc1cccc(Cl)c1)P(=O)(OCC)OCC.
What is the InChIKey of 1-[bis(diethoxyphosphoryl)methoxy]-3-chlorobenzene?
The InChIKey is RYDOYDPIRREUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25ClO7P2/c1-5-19-24(17,20-6-2)15(25(18,21-7-3)22-8-4)23-14-11-9-10-13(16)12-14/h9-12,15H,5-8H2,1-4H3.
What are the key properties of 1-[bis(diethoxyphosphoryl)methoxy]-3-chlorobenzene?
1-[bis(diethoxyphosphoryl)methoxy]-3-chlorobenzene has a molecular weight of 414.76 g/mol, XLogP of 5.53, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(diethoxyphosphoryl)methoxy]-3-chlorobenzene is sourced from PubChem (CID 54291989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).