ethyl 3-amino-4-[(3-fluorophenyl)methoxy]benzoate

C16H16FNO3 — CID 82057348

IUPACethyl 3-amino-4-[(3-fluorophenyl)methoxy]benzoate
SMILESCCOC(=O)c1ccc(OCc2cccc(F)c2)c(N)c1
InChIInChI=1S/C16H16FNO3/c1-2-20-16(19)12-6-7-15(14(18)9-12)21-10-11-4-3-5-13(17)8-11/h3-9H,2,10,18H2,1H3
InChIKeyQCFGVCMTNJXTOM-UHFFFAOYSA-N
MW289.31 g/mol
LogP3.16
Rot. Bonds5

About ethyl 3-amino-4-[(3-fluorophenyl)methoxy]benzoate

ethyl 3-amino-4-[(3-fluorophenyl)methoxy]benzoate (PubChem CID 82057348) has the molecular formula C16H16FNO3 and a molecular weight of 289.31 g/mol. Its IUPAC name is ethyl 3-amino-4-[(3-fluorophenyl)methoxy]benzoate.

Molecular Properties

Compound Nameethyl 3-amino-4-[(3-fluorophenyl)methoxy]benzoate
PubChem CID82057348
Molecular FormulaC16H16FNO3
Molecular Weight289.31 g/mol
Exact Mass289.11
IUPAC Nameethyl 3-amino-4-[(3-fluorophenyl)methoxy]benzoate
SMILESCCOC(=O)c1ccc(OCc2cccc(F)c2)c(N)c1
InChIInChI=1S/C16H16FNO3/c1-2-20-16(19)12-6-7-15(14(18)9-12)21-10-11-4-3-5-13(17)8-11/h3-9H,2,10,18H2,1H3
InChIKeyQCFGVCMTNJXTOM-UHFFFAOYSA-N
XLogP3.16
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-amino-4-[(4-methylphenyl)methoxy]benzoate
CID 82057337
(3-fluorophenyl)methyl 3-amino-4-methylbenzoate
CID 60665478
ethyl 4-amino-3-phenylmethoxybenzoate
CID 79021529
3-ethoxy-4-[(3-fluorophenyl)methoxy]benzoic acid
CID 6462606
ethyl 3-amino-4-(furan-2-ylmethoxy)benzoate
CID 61312680
3-[3-amino-4-[(3-fluorophenyl)methoxy]phenyl]propanamide
CID 82153732
ethyl 3-amino-4-(2,2-difluoroethoxy)benzoate
CID 82006549
ethyl 2-[(3-fluorophenyl)methoxy]-5-nitrobenzoate
CID 170872010
propyl 3-amino-4-[(4-methylphenyl)methoxy]benzoate
CID 82057351
ethyl 3-amino-4-prop-2-enoxybenzoate
CID 82057340
ethyl 3-amino-4-(2-ethoxyethoxy)benzoate
CID 61306324
ethyl 3-bromo-4-phenylmethoxybenzoate
CID 54793242

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4-[(3-fluorophenyl)methoxy]benzoate?
The IUPAC name of ethyl 3-amino-4-[(3-fluorophenyl)methoxy]benzoate (CID 82057348) is ethyl 3-amino-4-[(3-fluorophenyl)methoxy]benzoate.
What is the SMILES notation for ethyl 3-amino-4-[(3-fluorophenyl)methoxy]benzoate?
The canonical SMILES for ethyl 3-amino-4-[(3-fluorophenyl)methoxy]benzoate is CCOC(=O)c1ccc(OCc2cccc(F)c2)c(N)c1.
What is the InChIKey of ethyl 3-amino-4-[(3-fluorophenyl)methoxy]benzoate?
The InChIKey is QCFGVCMTNJXTOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO3/c1-2-20-16(19)12-6-7-15(14(18)9-12)21-10-11-4-3-5-13(17)8-11/h3-9H,2,10,18H2,1H3.
What are the key properties of ethyl 3-amino-4-[(3-fluorophenyl)methoxy]benzoate?
ethyl 3-amino-4-[(3-fluorophenyl)methoxy]benzoate has a molecular weight of 289.31 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-4-[(3-fluorophenyl)methoxy]benzoate is sourced from PubChem (CID 82057348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).