2-[4-[[(2-methoxy-2-oxoethyl)-pentylphosphoryl]oxymethyl]phenyl]benzoic acid

C22H27O6P — CID 19875567

IUPAC2-[4-[[(2-methoxy-2-oxoethyl)-pentylphosphoryl]oxymethyl]phenyl]benzoic acid
SMILESCCCCCP(=O)(CC(=O)OC)OCc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C22H27O6P/c1-3-4-7-14-29(26,16-21(23)27-2)28-15-17-10-12-18(13-11-17)19-8-5-6-9-20(19)22(24)25/h5-6,8-13H,3-4,7,14-16H2,1-2H3,(H,24,25)
InChIKeyHTUQADLPMWXWDX-UHFFFAOYSA-N
MW418.43 g/mol
LogP5.21
Rot. Bonds11

About 2-[4-[[(2-methoxy-2-oxoethyl)-pentylphosphoryl]oxymethyl]phenyl]benzoic acid

2-[4-[[(2-methoxy-2-oxoethyl)-pentylphosphoryl]oxymethyl]phenyl]benzoic acid (PubChem CID 19875567) has the molecular formula C22H27O6P and a molecular weight of 418.43 g/mol. Its IUPAC name is 2-[4-[[(2-methoxy-2-oxoethyl)-pentylphosphoryl]oxymethyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[(2-methoxy-2-oxoethyl)-pentylphosphoryl]oxymethyl]phenyl]benzoic acid
PubChem CID19875567
Molecular FormulaC22H27O6P
Molecular Weight418.43 g/mol
Exact Mass418.15
IUPAC Name2-[4-[[(2-methoxy-2-oxoethyl)-pentylphosphoryl]oxymethyl]phenyl]benzoic acid
SMILESCCCCCP(=O)(CC(=O)OC)OCc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C22H27O6P/c1-3-4-7-14-29(26,16-21(23)27-2)28-15-17-10-12-18(13-11-17)19-8-5-6-9-20(19)22(24)25/h5-6,8-13H,3-4,7,14-16H2,1-2H3,(H,24,25)
InChIKeyHTUQADLPMWXWDX-UHFFFAOYSA-N
XLogP5.21
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.43
LogP ≤ 55.21
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-octylphenyl)benzoic acid
CID 23035037
benzyl butyl hydrogen phosphate;phthalic acid
CID 174844496
2-[4-(2-methoxyethyl)phenyl]benzoic acid
CID 61025269
2-(4-decoxyphenyl)benzoic acid
CID 19898368
decane;phthalic acid
CID 158763790
2-[4-(but-2-enoxymethyl)phenyl]benzoic acid
CID 76983543
[4-(2-carboxyphenyl)phenyl]methoxy-[5-(2-methoxyethoxy)pentyl]-oxophosphanium
CID 67913207
2-[4-[[benzoyl(butyl)amino]methyl]phenyl]benzoic acid
CID 162648208
2-(4-propoxyphenyl)benzoic acid
CID 62802761
4-[2-(4-pentylphenyl)phenyl]benzoic acid
CID 139608159
bis(1,4-dioctylbenzene);phthalic acid
CID 174721036
2-[4-[(N-pentanoylanilino)methyl]phenyl]benzoic acid
CID 159323400

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2-methoxy-2-oxoethyl)-pentylphosphoryl]oxymethyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[(2-methoxy-2-oxoethyl)-pentylphosphoryl]oxymethyl]phenyl]benzoic acid (CID 19875567) is 2-[4-[[(2-methoxy-2-oxoethyl)-pentylphosphoryl]oxymethyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[(2-methoxy-2-oxoethyl)-pentylphosphoryl]oxymethyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[(2-methoxy-2-oxoethyl)-pentylphosphoryl]oxymethyl]phenyl]benzoic acid is CCCCCP(=O)(CC(=O)OC)OCc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[(2-methoxy-2-oxoethyl)-pentylphosphoryl]oxymethyl]phenyl]benzoic acid?
The InChIKey is HTUQADLPMWXWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27O6P/c1-3-4-7-14-29(26,16-21(23)27-2)28-15-17-10-12-18(13-11-17)19-8-5-6-9-20(19)22(24)25/h5-6,8-13H,3-4,7,14-16H2,1-2H3,(H,24,25).
What are the key properties of 2-[4-[[(2-methoxy-2-oxoethyl)-pentylphosphoryl]oxymethyl]phenyl]benzoic acid?
2-[4-[[(2-methoxy-2-oxoethyl)-pentylphosphoryl]oxymethyl]phenyl]benzoic acid has a molecular weight of 418.43 g/mol, XLogP of 5.21, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2-methoxy-2-oxoethyl)-pentylphosphoryl]oxymethyl]phenyl]benzoic acid is sourced from PubChem (CID 19875567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).