[4-(2-carboxyphenyl)phenyl]methoxy-[5-(2-methoxyethoxy)pentyl]-oxophosphanium

C22H28O6P+ — CID 67913207

IUPAC[4-(2-carboxyphenyl)phenyl]methoxy-[5-(2-methoxyethoxy)pentyl]-oxophosphanium
SMILESCOCCOCCCCC[P+](=O)OCc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C22H27O6P/c1-26-14-15-27-13-5-2-6-16-29(25)28-17-18-9-11-19(12-10-18)20-7-3-4-8-21(20)22(23)24/h3-4,7-12H,2,5-6,13-17H2,1H3/p+1
InChIKeyXNAUPIDQAWYERW-UHFFFAOYSA-O
MW419.43 g/mol
LogP5.14
Rot. Bonds14

About [4-(2-carboxyphenyl)phenyl]methoxy-[5-(2-methoxyethoxy)pentyl]-oxophosphanium

[4-(2-carboxyphenyl)phenyl]methoxy-[5-(2-methoxyethoxy)pentyl]-oxophosphanium (PubChem CID 67913207) has the molecular formula C22H28O6P+ and a molecular weight of 419.43 g/mol. Its IUPAC name is [4-(2-carboxyphenyl)phenyl]methoxy-[5-(2-methoxyethoxy)pentyl]-oxophosphanium.

Molecular Properties

Compound Name[4-(2-carboxyphenyl)phenyl]methoxy-[5-(2-methoxyethoxy)pentyl]-oxophosphanium
PubChem CID67913207
Molecular FormulaC22H28O6P+
Molecular Weight419.43 g/mol
Exact Mass419.16
IUPAC Name[4-(2-carboxyphenyl)phenyl]methoxy-[5-(2-methoxyethoxy)pentyl]-oxophosphanium
SMILESCOCCOCCCCC[P+](=O)OCc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C22H27O6P/c1-26-14-15-27-13-5-2-6-16-29(25)28-17-18-9-11-19(12-10-18)20-7-3-4-8-21(20)22(23)24/h3-4,7-12H,2,5-6,13-17H2,1H3/p+1
InChIKeyXNAUPIDQAWYERW-UHFFFAOYSA-O
XLogP5.14
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.43
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2-methoxyethyl)phenyl]benzoic acid
CID 61025269
2-[4-(2-methoxyethoxymethyl)phenyl]benzenecarbothioamide
CID 29270644
2-[4-(but-3-enoxymethyl)phenyl]benzoic acid
CID 63074103
2-[4-(but-2-enoxymethyl)phenyl]benzoic acid
CID 76983543
2-(4-decoxyphenyl)benzoic acid
CID 19898368
2-(4-octylphenyl)benzoic acid
CID 23035037
2-[4-[[N-(3-methoxypropanoyl)anilino]methyl]phenyl]benzoic acid
CID 162669252
2-[3-(2-methoxyethoxy)propylsulfanyl]benzoic acid
CID 103408928
2-[4-[[(2-methoxy-2-oxoethyl)-pentylphosphoryl]oxymethyl]phenyl]benzoic acid
CID 19875567
2-(4-propoxyphenyl)benzoic acid
CID 62802761
2-[2-(2-methoxyethoxy)ethoxy]ethoxymethylbenzene
CID 15050635
1-[4-[4-(2-methoxyethoxymethyl)phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 90046930

Frequently Asked Questions

What is the IUPAC name of [4-(2-carboxyphenyl)phenyl]methoxy-[5-(2-methoxyethoxy)pentyl]-oxophosphanium?
The IUPAC name of [4-(2-carboxyphenyl)phenyl]methoxy-[5-(2-methoxyethoxy)pentyl]-oxophosphanium (CID 67913207) is [4-(2-carboxyphenyl)phenyl]methoxy-[5-(2-methoxyethoxy)pentyl]-oxophosphanium.
What is the SMILES notation for [4-(2-carboxyphenyl)phenyl]methoxy-[5-(2-methoxyethoxy)pentyl]-oxophosphanium?
The canonical SMILES for [4-(2-carboxyphenyl)phenyl]methoxy-[5-(2-methoxyethoxy)pentyl]-oxophosphanium is COCCOCCCCC[P+](=O)OCc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of [4-(2-carboxyphenyl)phenyl]methoxy-[5-(2-methoxyethoxy)pentyl]-oxophosphanium?
The InChIKey is XNAUPIDQAWYERW-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H27O6P/c1-26-14-15-27-13-5-2-6-16-29(25)28-17-18-9-11-19(12-10-18)20-7-3-4-8-21(20)22(23)24/h3-4,7-12H,2,5-6,13-17H2,1H3/p+1.
What are the key properties of [4-(2-carboxyphenyl)phenyl]methoxy-[5-(2-methoxyethoxy)pentyl]-oxophosphanium?
[4-(2-carboxyphenyl)phenyl]methoxy-[5-(2-methoxyethoxy)pentyl]-oxophosphanium has a molecular weight of 419.43 g/mol, XLogP of 5.14, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-carboxyphenyl)phenyl]methoxy-[5-(2-methoxyethoxy)pentyl]-oxophosphanium is sourced from PubChem (CID 67913207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).