methyl 4-acetamido-3-(diethoxyphosphorylmethyl)benzoate

C15H22NO6P — CID 126482324

IUPACmethyl 4-acetamido-3-(diethoxyphosphorylmethyl)benzoate
SMILESCCOP(=O)(Cc1cc(C(=O)OC)ccc1NC(C)=O)OCC
InChIInChI=1S/C15H22NO6P/c1-5-21-23(19,22-6-2)10-13-9-12(15(18)20-4)7-8-14(13)16-11(3)17/h7-9H,5-6,10H2,1-4H3,(H,16,17)
InChIKeyHANOMSCYYABQKM-UHFFFAOYSA-N
MW343.32 g/mol
LogP3.20
Rot. Bonds8

About methyl 4-acetamido-3-(diethoxyphosphorylmethyl)benzoate

methyl 4-acetamido-3-(diethoxyphosphorylmethyl)benzoate (PubChem CID 126482324) has the molecular formula C15H22NO6P and a molecular weight of 343.32 g/mol. Its IUPAC name is methyl 4-acetamido-3-(diethoxyphosphorylmethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-acetamido-3-(diethoxyphosphorylmethyl)benzoate
PubChem CID126482324
Molecular FormulaC15H22NO6P
Molecular Weight343.32 g/mol
Exact Mass343.12
IUPAC Namemethyl 4-acetamido-3-(diethoxyphosphorylmethyl)benzoate
SMILESCCOP(=O)(Cc1cc(C(=O)OC)ccc1NC(C)=O)OCC
InChIInChI=1S/C15H22NO6P/c1-5-21-23(19,22-6-2)10-13-9-12(15(18)20-4)7-8-14(13)16-11(3)17/h7-9H,5-6,10H2,1-4H3,(H,16,17)
InChIKeyHANOMSCYYABQKM-UHFFFAOYSA-N
XLogP3.20
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.32
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-amino-7-(diethoxyphosphorylmethyl)naphthalene-2-carboxylate
CID 169170687
dimethyl 4-acetamidobenzene-1,3-dicarboxylate
CID 2802943
methyl 4-(2-diethoxyphosphorylacetyl)benzoate
CID 86060714
methyl 4-[(2-diethoxyphosphorylacetyl)amino]benzoate
CID 87383699
N-[2-(dimethoxyphosphorylmethyl)phenyl]acetamide
CID 13270456
N-(2-cyano-4-hydroxyphenyl)-4-(diethoxyphosphorylmethyl)benzamide
CID 10786490
ethyl 4-acetamido-3-[[(2,4-dichlorophenyl)methylamino]methyl]benzoate
CID 22387909
2-acetamido-4-methoxycarbonylbenzoic acid
CID 131862461
3-(diethoxyphosphorylmethyl)-4-nitrobenzoic acid
CID 126482181
methyl 4-(dimethylcarbamoylamino)-3-(iodomethyl)benzoate
CID 121278827
methyl 3-[ethoxy(phenyl)phosphoryl]benzoate
CID 135065720
methyl 3-acetamido-4-propan-2-ylbenzoate
CID 100666592

Frequently Asked Questions

What is the IUPAC name of methyl 4-acetamido-3-(diethoxyphosphorylmethyl)benzoate?
The IUPAC name of methyl 4-acetamido-3-(diethoxyphosphorylmethyl)benzoate (CID 126482324) is methyl 4-acetamido-3-(diethoxyphosphorylmethyl)benzoate.
What is the SMILES notation for methyl 4-acetamido-3-(diethoxyphosphorylmethyl)benzoate?
The canonical SMILES for methyl 4-acetamido-3-(diethoxyphosphorylmethyl)benzoate is CCOP(=O)(Cc1cc(C(=O)OC)ccc1NC(C)=O)OCC.
What is the InChIKey of methyl 4-acetamido-3-(diethoxyphosphorylmethyl)benzoate?
The InChIKey is HANOMSCYYABQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22NO6P/c1-5-21-23(19,22-6-2)10-13-9-12(15(18)20-4)7-8-14(13)16-11(3)17/h7-9H,5-6,10H2,1-4H3,(H,16,17).
What are the key properties of methyl 4-acetamido-3-(diethoxyphosphorylmethyl)benzoate?
methyl 4-acetamido-3-(diethoxyphosphorylmethyl)benzoate has a molecular weight of 343.32 g/mol, XLogP of 3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-acetamido-3-(diethoxyphosphorylmethyl)benzoate is sourced from PubChem (CID 126482324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).