[2-(3-methoxyphenyl)-1-phosphonoethyl]phosphonic acid

C18H28O14P4 — CID 167673236

IUPAC[2-(3-methoxyphenyl)-1-phosphonoethyl]phosphonic acid
SMILESCOc1cccc(CC(P(=O)(O)O)P(=O)(O)O)c1.COc1cccc(CC(P(=O)(O)O)P(=O)(O)O)c1
InChIInChI=1S/2C9H14O7P2/c2*1-16-8-4-2-3-7(5-8)6-9(17(10,11)12)18(13,14)15/h2*2-5,9H,6H2,1H3,(H2,10,11,12)(H2,13,14,15)
InChIKeyUKZGKHOBZZYOIN-UHFFFAOYSA-N
MW592.30 g/mol
LogP1.84
Rot. Bonds10

About [2-(3-methoxyphenyl)-1-phosphonoethyl]phosphonic acid

[2-(3-methoxyphenyl)-1-phosphonoethyl]phosphonic acid (PubChem CID 167673236) has the molecular formula C18H28O14P4 and a molecular weight of 592.30 g/mol. Its IUPAC name is [2-(3-methoxyphenyl)-1-phosphonoethyl]phosphonic acid.

Molecular Properties

Compound Name[2-(3-methoxyphenyl)-1-phosphonoethyl]phosphonic acid
PubChem CID167673236
Molecular FormulaC18H28O14P4
Molecular Weight592.30 g/mol
Exact Mass592.04
IUPAC Name[2-(3-methoxyphenyl)-1-phosphonoethyl]phosphonic acid
SMILESCOc1cccc(CC(P(=O)(O)O)P(=O)(O)O)c1.COc1cccc(CC(P(=O)(O)O)P(=O)(O)O)c1
InChIInChI=1S/2C9H14O7P2/c2*1-16-8-4-2-3-7(5-8)6-9(17(10,11)12)18(13,14)15/h2*2-5,9H,6H2,1H3,(H2,10,11,12)(H2,13,14,15)
InChIKeyUKZGKHOBZZYOIN-UHFFFAOYSA-N
XLogP1.84
TPSA248.58 Ų
H-Bond Donors8
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.30
LogP ≤ 51.84
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-(3-methoxyphenyl)-2-methylpropanoic acid
CID 42327175
1-[(2S)-2-bromopropyl]-3-methoxybenzene
CID 129368805
1-methoxy-3-(2-methoxypropyl)benzene
CID 56987806
(2S)-2-amino-3-(3-methoxyphenyl)propan-1-ol
CID 28804581
4-methoxy-2-[(3-methoxyphenyl)methyl]butanoic acid
CID 60793375
1-chloro-2-(3-methoxyphenyl)ethanamine
CID 67681258
(3-methoxyphenyl)(113C)methanol
CID 11593446
1-(3-methoxyphenyl)propan-2-yl-methylphosphinous acid
CID 156844425
5-(3-methoxyphenyl)-4-methylpentan-2-ol
CID 64721891
1-(3-methoxyphenyl)pentan-2-ol
CID 61261615
(2S)-2,3-bis(3-methoxyphenyl)propanoic acid
CID 42051269
(3-methoxyphenyl)methyl phosphono hydrogen phosphate
CID 151235649

Frequently Asked Questions

What is the IUPAC name of [2-(3-methoxyphenyl)-1-phosphonoethyl]phosphonic acid?
The IUPAC name of [2-(3-methoxyphenyl)-1-phosphonoethyl]phosphonic acid (CID 167673236) is [2-(3-methoxyphenyl)-1-phosphonoethyl]phosphonic acid.
What is the SMILES notation for [2-(3-methoxyphenyl)-1-phosphonoethyl]phosphonic acid?
The canonical SMILES for [2-(3-methoxyphenyl)-1-phosphonoethyl]phosphonic acid is COc1cccc(CC(P(=O)(O)O)P(=O)(O)O)c1.COc1cccc(CC(P(=O)(O)O)P(=O)(O)O)c1.
What is the InChIKey of [2-(3-methoxyphenyl)-1-phosphonoethyl]phosphonic acid?
The InChIKey is UKZGKHOBZZYOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H14O7P2/c2*1-16-8-4-2-3-7(5-8)6-9(17(10,11)12)18(13,14)15/h2*2-5,9H,6H2,1H3,(H2,10,11,12)(H2,13,14,15).
What are the key properties of [2-(3-methoxyphenyl)-1-phosphonoethyl]phosphonic acid?
[2-(3-methoxyphenyl)-1-phosphonoethyl]phosphonic acid has a molecular weight of 592.30 g/mol, XLogP of 1.84, 10 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methoxyphenyl)-1-phosphonoethyl]phosphonic acid is sourced from PubChem (CID 167673236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).