ethyl 4-amino-3-(3-fluoro-4-formyl-5-phosphanylphenyl)benzoate

C16H15FNO3P — CID 145059395

IUPACethyl 4-amino-3-(3-fluoro-4-formyl-5-phosphanylphenyl)benzoate
SMILESCCOC(=O)c1ccc(N)c(-c2cc(F)c(C=O)c(P)c2)c1
InChIInChI=1S/C16H15FNO3P/c1-2-21-16(20)9-3-4-14(18)11(5-9)10-6-13(17)12(8-19)15(22)7-10/h3-8H,2,18,22H2,1H3
InChIKeyNGXNKWNLMRFETG-UHFFFAOYSA-N
MW319.27 g/mol
LogP2.56
Rot. Bonds4

About ethyl 4-amino-3-(3-fluoro-4-formyl-5-phosphanylphenyl)benzoate

ethyl 4-amino-3-(3-fluoro-4-formyl-5-phosphanylphenyl)benzoate (PubChem CID 145059395) has the molecular formula C16H15FNO3P and a molecular weight of 319.27 g/mol. Its IUPAC name is ethyl 4-amino-3-(3-fluoro-4-formyl-5-phosphanylphenyl)benzoate.

Molecular Properties

Compound Nameethyl 4-amino-3-(3-fluoro-4-formyl-5-phosphanylphenyl)benzoate
PubChem CID145059395
Molecular FormulaC16H15FNO3P
Molecular Weight319.27 g/mol
Exact Mass319.08
IUPAC Nameethyl 4-amino-3-(3-fluoro-4-formyl-5-phosphanylphenyl)benzoate
SMILESCCOC(=O)c1ccc(N)c(-c2cc(F)c(C=O)c(P)c2)c1
InChIInChI=1S/C16H15FNO3P/c1-2-21-16(20)9-3-4-14(18)11(5-9)10-6-13(17)12(8-19)15(22)7-10/h3-8H,2,18,22H2,1H3
InChIKeyNGXNKWNLMRFETG-UHFFFAOYSA-N
XLogP2.56
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.27
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

fluoro 3-(3-fluoro-4-formyl-5-phosphanylphenyl)-4-methylbenzoate
CID 145059451
ethyl 4-amino-3-(6-methoxy-3-pyridinyl)benzoate
CID 121271500
ethyl 4-amino-3-hydroxybenzoate
CID 12784565
ethyl 4-amino-3-(6-cyano-3-pyridinyl)benzoate
CID 121271448
3,4-diaminobenzoic acid;ethyl 3,4-diaminobenzoate
CID 159294295
ethyl 3-fluoro-4-(trifluoromethyl)benzoate
CID 46311389
ethyl 3-(3,4-diaminophenyl)benzoate
CID 154094188
[2-(diethylamino)-2-oxoethyl] 4-amino-3-fluorobenzoate
CID 55102737
diethyl 9,10-dioxoanthracene-2,6-dicarboxylate
CID 102008401
ethyl 4-amino-3-(methylamino)benzoate
CID 67332734
2-methoxyethyl 4-amino-3-fluorobenzoate
CID 62681168
ethyl 4-amino-3,5-difluorobenzoate
CID 90041574

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-3-(3-fluoro-4-formyl-5-phosphanylphenyl)benzoate?
The IUPAC name of ethyl 4-amino-3-(3-fluoro-4-formyl-5-phosphanylphenyl)benzoate (CID 145059395) is ethyl 4-amino-3-(3-fluoro-4-formyl-5-phosphanylphenyl)benzoate.
What is the SMILES notation for ethyl 4-amino-3-(3-fluoro-4-formyl-5-phosphanylphenyl)benzoate?
The canonical SMILES for ethyl 4-amino-3-(3-fluoro-4-formyl-5-phosphanylphenyl)benzoate is CCOC(=O)c1ccc(N)c(-c2cc(F)c(C=O)c(P)c2)c1.
What is the InChIKey of ethyl 4-amino-3-(3-fluoro-4-formyl-5-phosphanylphenyl)benzoate?
The InChIKey is NGXNKWNLMRFETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FNO3P/c1-2-21-16(20)9-3-4-14(18)11(5-9)10-6-13(17)12(8-19)15(22)7-10/h3-8H,2,18,22H2,1H3.
What are the key properties of ethyl 4-amino-3-(3-fluoro-4-formyl-5-phosphanylphenyl)benzoate?
ethyl 4-amino-3-(3-fluoro-4-formyl-5-phosphanylphenyl)benzoate has a molecular weight of 319.27 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-3-(3-fluoro-4-formyl-5-phosphanylphenyl)benzoate is sourced from PubChem (CID 145059395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).