4-diethoxyphosphoryloxybutyl 2-acetamido-4-methylbenzoate

C18H28NO7P — CID 90249485

IUPAC4-diethoxyphosphoryloxybutyl 2-acetamido-4-methylbenzoate
SMILESCCOP(=O)(OCC)OCCCCOC(=O)c1ccc(C)cc1NC(C)=O
InChIInChI=1S/C18H28NO7P/c1-5-24-27(22,25-6-2)26-12-8-7-11-23-18(21)16-10-9-14(3)13-17(16)19-15(4)20/h9-10,13H,5-8,11-12H2,1-4H3,(H,19,20)
InChIKeySZPNALZHMQPBCK-UHFFFAOYSA-N
MW401.40 g/mol
LogP4.09
Rot. Bonds12

About 4-diethoxyphosphoryloxybutyl 2-acetamido-4-methylbenzoate

4-diethoxyphosphoryloxybutyl 2-acetamido-4-methylbenzoate (PubChem CID 90249485) has the molecular formula C18H28NO7P and a molecular weight of 401.40 g/mol. Its IUPAC name is 4-diethoxyphosphoryloxybutyl 2-acetamido-4-methylbenzoate.

Molecular Properties

Compound Name4-diethoxyphosphoryloxybutyl 2-acetamido-4-methylbenzoate
PubChem CID90249485
Molecular FormulaC18H28NO7P
Molecular Weight401.40 g/mol
Exact Mass401.16
IUPAC Name4-diethoxyphosphoryloxybutyl 2-acetamido-4-methylbenzoate
SMILESCCOP(=O)(OCC)OCCCCOC(=O)c1ccc(C)cc1NC(C)=O
InChIInChI=1S/C18H28NO7P/c1-5-24-27(22,25-6-2)26-12-8-7-11-23-18(21)16-10-9-14(3)13-17(16)19-15(4)20/h9-10,13H,5-8,11-12H2,1-4H3,(H,19,20)
InChIKeySZPNALZHMQPBCK-UHFFFAOYSA-N
XLogP4.09
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.40
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

amino 2-acetamido-4-methylbenzoate
CID 175190459
[2-(6-diethoxyphosphoryloxyhexanoyl)-5-methylphenyl] acetate
CID 161103622
2-O-hexyl 1-O-methyl 4-methylbenzene-1,2-dicarboxylate
CID 175410101
butyl 2-[[2-(2-amino-5-methylanilino)-2-oxoacetyl]amino]benzoate
CID 108514704
hexyl 2-acetamido-5-aminobenzoate
CID 157010770
[ethoxy(methoxy)phosphoryl] 2,4-dimethylbenzoate
CID 175114486
decyl 2-amino-5-methylbenzoate
CID 65455832
methyl 2-(4-ethoxypent-4-enoylamino)-4-methylbenzoate
CID 143093788
4-O-[2-[2-(4-acetylbenzoyl)oxyethoxy-ethoxyphosphoryl]oxyethyl] 1-O-(2-methoxyethyl) benzene-1,4-dicarboxylate
CID 22948301
ethyl 2-[(2,5-dimethylphenyl)carbamoylamino]benzoate
CID 108991348
4-diethoxyphosphoryloxybutyl 2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)benzoate
CID 123684102
methyl 2-acetamido-4-(hydrazinecarbonyl)benzoate
CID 67050072

Frequently Asked Questions

What is the IUPAC name of 4-diethoxyphosphoryloxybutyl 2-acetamido-4-methylbenzoate?
The IUPAC name of 4-diethoxyphosphoryloxybutyl 2-acetamido-4-methylbenzoate (CID 90249485) is 4-diethoxyphosphoryloxybutyl 2-acetamido-4-methylbenzoate.
What is the SMILES notation for 4-diethoxyphosphoryloxybutyl 2-acetamido-4-methylbenzoate?
The canonical SMILES for 4-diethoxyphosphoryloxybutyl 2-acetamido-4-methylbenzoate is CCOP(=O)(OCC)OCCCCOC(=O)c1ccc(C)cc1NC(C)=O.
What is the InChIKey of 4-diethoxyphosphoryloxybutyl 2-acetamido-4-methylbenzoate?
The InChIKey is SZPNALZHMQPBCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28NO7P/c1-5-24-27(22,25-6-2)26-12-8-7-11-23-18(21)16-10-9-14(3)13-17(16)19-15(4)20/h9-10,13H,5-8,11-12H2,1-4H3,(H,19,20).
What are the key properties of 4-diethoxyphosphoryloxybutyl 2-acetamido-4-methylbenzoate?
4-diethoxyphosphoryloxybutyl 2-acetamido-4-methylbenzoate has a molecular weight of 401.40 g/mol, XLogP of 4.09, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-diethoxyphosphoryloxybutyl 2-acetamido-4-methylbenzoate is sourced from PubChem (CID 90249485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).