[3,5-dichloro-4-[3-[(4-fluorophenyl)methyl]-4-hydroxyphenoxy]cyclohexa-2,4-dien-1-yl]methylphosphonic acid

C20H18Cl2FO5P — CID 66656710

IUPAC[3,5-dichloro-4-[3-[(4-fluorophenyl)methyl]-4-hydroxyphenoxy]cyclohexa-2,4-dien-1-yl]methylphosphonic acid
SMILESO=P(O)(O)CC1C=C(Cl)C(Oc2ccc(O)c(Cc3ccc(F)cc3)c2)=C(Cl)C1
InChIInChI=1S/C20H18Cl2FO5P/c21-17-8-13(11-29(25,26)27)9-18(22)20(17)28-16-5-6-19(24)14(10-16)7-12-1-3-15(23)4-2-12/h1-6,8,10,13,24H,7,9,11H2,(H2,25,26,27)
InChIKeyWVEGACPNZUIYLI-UHFFFAOYSA-N
MW459.24 g/mol
LogP5.27
Rot. Bonds6

About [3,5-dichloro-4-[3-[(4-fluorophenyl)methyl]-4-hydroxyphenoxy]cyclohexa-2,4-dien-1-yl]methylphosphonic acid

[3,5-dichloro-4-[3-[(4-fluorophenyl)methyl]-4-hydroxyphenoxy]cyclohexa-2,4-dien-1-yl]methylphosphonic acid (PubChem CID 66656710) has the molecular formula C20H18Cl2FO5P and a molecular weight of 459.24 g/mol. Its IUPAC name is [3,5-dichloro-4-[3-[(4-fluorophenyl)methyl]-4-hydroxyphenoxy]cyclohexa-2,4-dien-1-yl]methylphosphonic acid.

Molecular Properties

Compound Name[3,5-dichloro-4-[3-[(4-fluorophenyl)methyl]-4-hydroxyphenoxy]cyclohexa-2,4-dien-1-yl]methylphosphonic acid
PubChem CID66656710
Molecular FormulaC20H18Cl2FO5P
Molecular Weight459.24 g/mol
Exact Mass458.03
IUPAC Name[3,5-dichloro-4-[3-[(4-fluorophenyl)methyl]-4-hydroxyphenoxy]cyclohexa-2,4-dien-1-yl]methylphosphonic acid
SMILESO=P(O)(O)CC1C=C(Cl)C(Oc2ccc(O)c(Cc3ccc(F)cc3)c2)=C(Cl)C1
InChIInChI=1S/C20H18Cl2FO5P/c21-17-8-13(11-29(25,26)27)9-18(22)20(17)28-16-5-6-19(24)14(10-16)7-12-1-3-15(23)4-2-12/h1-6,8,10,13,24H,7,9,11H2,(H2,25,26,27)
InChIKeyWVEGACPNZUIYLI-UHFFFAOYSA-N
XLogP5.27
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.24
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3,5-dichloro-4-[3-[(4-fluorophenyl)methyl]-4-hydroxyphenoxy]cyclohexa-2,4-dien-1-yl]methylphosphonic acid?
The IUPAC name of [3,5-dichloro-4-[3-[(4-fluorophenyl)methyl]-4-hydroxyphenoxy]cyclohexa-2,4-dien-1-yl]methylphosphonic acid (CID 66656710) is [3,5-dichloro-4-[3-[(4-fluorophenyl)methyl]-4-hydroxyphenoxy]cyclohexa-2,4-dien-1-yl]methylphosphonic acid.
What is the SMILES notation for [3,5-dichloro-4-[3-[(4-fluorophenyl)methyl]-4-hydroxyphenoxy]cyclohexa-2,4-dien-1-yl]methylphosphonic acid?
The canonical SMILES for [3,5-dichloro-4-[3-[(4-fluorophenyl)methyl]-4-hydroxyphenoxy]cyclohexa-2,4-dien-1-yl]methylphosphonic acid is O=P(O)(O)CC1C=C(Cl)C(Oc2ccc(O)c(Cc3ccc(F)cc3)c2)=C(Cl)C1.
What is the InChIKey of [3,5-dichloro-4-[3-[(4-fluorophenyl)methyl]-4-hydroxyphenoxy]cyclohexa-2,4-dien-1-yl]methylphosphonic acid?
The InChIKey is WVEGACPNZUIYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2FO5P/c21-17-8-13(11-29(25,26)27)9-18(22)20(17)28-16-5-6-19(24)14(10-16)7-12-1-3-15(23)4-2-12/h1-6,8,10,13,24H,7,9,11H2,(H2,25,26,27).
What are the key properties of [3,5-dichloro-4-[3-[(4-fluorophenyl)methyl]-4-hydroxyphenoxy]cyclohexa-2,4-dien-1-yl]methylphosphonic acid?
[3,5-dichloro-4-[3-[(4-fluorophenyl)methyl]-4-hydroxyphenoxy]cyclohexa-2,4-dien-1-yl]methylphosphonic acid has a molecular weight of 459.24 g/mol, XLogP of 5.27, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dichloro-4-[3-[(4-fluorophenyl)methyl]-4-hydroxyphenoxy]cyclohexa-2,4-dien-1-yl]methylphosphonic acid is sourced from PubChem (CID 66656710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).