[2-[(4-octoxybenzoyl)amino]phenyl] dihydrogen phosphate

C21H28NO6P — CID 155429698

IUPAC[2-[(4-octoxybenzoyl)amino]phenyl] dihydrogen phosphate
SMILESCCCCCCCCOc1ccc(C(=O)Nc2ccccc2OP(=O)(O)O)cc1
InChIInChI=1S/C21H28NO6P/c1-2-3-4-5-6-9-16-27-18-14-12-17(13-15-18)21(23)22-19-10-7-8-11-20(19)28-29(24,25)26/h7-8,10-15H,2-6,9,16H2,1H3,(H,22,23)(H2,24,25,26)
InChIKeyQVBBDVUAHLFVKM-UHFFFAOYSA-N
MW421.43 g/mol
LogP5.15
Rot. Bonds12

About [2-[(4-octoxybenzoyl)amino]phenyl] dihydrogen phosphate

[2-[(4-octoxybenzoyl)amino]phenyl] dihydrogen phosphate (PubChem CID 155429698) has the molecular formula C21H28NO6P and a molecular weight of 421.43 g/mol. Its IUPAC name is [2-[(4-octoxybenzoyl)amino]phenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-[(4-octoxybenzoyl)amino]phenyl] dihydrogen phosphate
PubChem CID155429698
Molecular FormulaC21H28NO6P
Molecular Weight421.43 g/mol
Exact Mass421.17
IUPAC Name[2-[(4-octoxybenzoyl)amino]phenyl] dihydrogen phosphate
SMILESCCCCCCCCOc1ccc(C(=O)Nc2ccccc2OP(=O)(O)O)cc1
InChIInChI=1S/C21H28NO6P/c1-2-3-4-5-6-9-16-27-18-14-12-17(13-15-18)21(23)22-19-10-7-8-11-20(19)28-29(24,25)26/h7-8,10-15H,2-6,9,16H2,1H3,(H,22,23)(H2,24,25,26)
InChIKeyQVBBDVUAHLFVKM-UHFFFAOYSA-N
XLogP5.15
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.43
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

N-(2-ethoxyphenyl)-4-heptoxybenzamide
CID 4950665
4-hexoxy-N-(2-methoxyphenyl)benzamide
CID 4933658
1-N,4-N-bis(2-butoxyphenyl)benzene-1,4-dicarboxamide
CID 17087319
4-heptoxy-N-naphthalen-1-ylbenzamide
CID 4950571
N-ethyl-2-[(4-hexoxybenzoyl)amino]benzamide
CID 4933761
N-[2-[(4-butoxybenzoyl)amino]phenyl]-4-methoxybenzamide
CID 10811951
methyl 2-[(4-pentoxybenzoyl)amino]benzoate
CID 4935100
dimethyl (Z)-2-[2-[(4-hexoxybenzoyl)amino]phenoxy]but-2-enedioate
CID 139926486
ethyl 2-[(4-hexoxybenzoyl)amino]benzoate
CID 19170768
N-[(2-ethoxyphenyl)carbamothioyl]-4-heptoxybenzamide
CID 4950954
dibutyl (Z)-2-[2-[(4-nonoxybenzoyl)amino]phenoxy]but-2-enedioate
CID 139926367
dihexyl (Z)-2-[2-[(4-nonoxybenzoyl)amino]phenoxy]but-2-enedioate
CID 139926383

Frequently Asked Questions

What is the IUPAC name of [2-[(4-octoxybenzoyl)amino]phenyl] dihydrogen phosphate?
The IUPAC name of [2-[(4-octoxybenzoyl)amino]phenyl] dihydrogen phosphate (CID 155429698) is [2-[(4-octoxybenzoyl)amino]phenyl] dihydrogen phosphate.
What is the SMILES notation for [2-[(4-octoxybenzoyl)amino]phenyl] dihydrogen phosphate?
The canonical SMILES for [2-[(4-octoxybenzoyl)amino]phenyl] dihydrogen phosphate is CCCCCCCCOc1ccc(C(=O)Nc2ccccc2OP(=O)(O)O)cc1.
What is the InChIKey of [2-[(4-octoxybenzoyl)amino]phenyl] dihydrogen phosphate?
The InChIKey is QVBBDVUAHLFVKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28NO6P/c1-2-3-4-5-6-9-16-27-18-14-12-17(13-15-18)21(23)22-19-10-7-8-11-20(19)28-29(24,25)26/h7-8,10-15H,2-6,9,16H2,1H3,(H,22,23)(H2,24,25,26).
What are the key properties of [2-[(4-octoxybenzoyl)amino]phenyl] dihydrogen phosphate?
[2-[(4-octoxybenzoyl)amino]phenyl] dihydrogen phosphate has a molecular weight of 421.43 g/mol, XLogP of 5.15, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-octoxybenzoyl)amino]phenyl] dihydrogen phosphate is sourced from PubChem (CID 155429698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).