ethyl 3-[bis(dimethylamino)phosphanyloxy]-2-methylbenzoate

C14H23N2O3P — CID 143507382

IUPACethyl 3-[bis(dimethylamino)phosphanyloxy]-2-methylbenzoate
SMILESCCOC(=O)c1cccc(OP(N(C)C)N(C)C)c1C
InChIInChI=1S/C14H23N2O3P/c1-7-18-14(17)12-9-8-10-13(11(12)2)19-20(15(3)4)16(5)6/h8-10H,7H2,1-6H3
InChIKeyVQFHLOVKKPEIOB-UHFFFAOYSA-N
MW298.32 g/mol
LogP2.90
Rot. Bonds6

About ethyl 3-[bis(dimethylamino)phosphanyloxy]-2-methylbenzoate

ethyl 3-[bis(dimethylamino)phosphanyloxy]-2-methylbenzoate (PubChem CID 143507382) has the molecular formula C14H23N2O3P and a molecular weight of 298.32 g/mol. Its IUPAC name is ethyl 3-[bis(dimethylamino)phosphanyloxy]-2-methylbenzoate.

Molecular Properties

Compound Nameethyl 3-[bis(dimethylamino)phosphanyloxy]-2-methylbenzoate
PubChem CID143507382
Molecular FormulaC14H23N2O3P
Molecular Weight298.32 g/mol
Exact Mass298.14
IUPAC Nameethyl 3-[bis(dimethylamino)phosphanyloxy]-2-methylbenzoate
SMILESCCOC(=O)c1cccc(OP(N(C)C)N(C)C)c1C
InChIInChI=1S/C14H23N2O3P/c1-7-18-14(17)12-9-8-10-13(11(12)2)19-20(15(3)4)16(5)6/h8-10H,7H2,1-6H3
InChIKeyVQFHLOVKKPEIOB-UHFFFAOYSA-N
XLogP2.90
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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azane;ethyl 2-(dimethylamino)benzoate
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ethyl 2-methyl-3-nitrobenzoate
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ethyl 2-ethoxy-3-methoxybenzoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[bis(dimethylamino)phosphanyloxy]-2-methylbenzoate?
The IUPAC name of ethyl 3-[bis(dimethylamino)phosphanyloxy]-2-methylbenzoate (CID 143507382) is ethyl 3-[bis(dimethylamino)phosphanyloxy]-2-methylbenzoate.
What is the SMILES notation for ethyl 3-[bis(dimethylamino)phosphanyloxy]-2-methylbenzoate?
The canonical SMILES for ethyl 3-[bis(dimethylamino)phosphanyloxy]-2-methylbenzoate is CCOC(=O)c1cccc(OP(N(C)C)N(C)C)c1C.
What is the InChIKey of ethyl 3-[bis(dimethylamino)phosphanyloxy]-2-methylbenzoate?
The InChIKey is VQFHLOVKKPEIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N2O3P/c1-7-18-14(17)12-9-8-10-13(11(12)2)19-20(15(3)4)16(5)6/h8-10H,7H2,1-6H3.
What are the key properties of ethyl 3-[bis(dimethylamino)phosphanyloxy]-2-methylbenzoate?
ethyl 3-[bis(dimethylamino)phosphanyloxy]-2-methylbenzoate has a molecular weight of 298.32 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[bis(dimethylamino)phosphanyloxy]-2-methylbenzoate is sourced from PubChem (CID 143507382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).