methyl 4-[2-(4-chloroanilino)ethoxy]benzoate

C16H16ClNO3 — CID 15086593

IUPACmethyl 4-[2-(4-chloroanilino)ethoxy]benzoate
SMILESCOC(=O)c1ccc(OCCNc2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H16ClNO3/c1-20-16(19)12-2-8-15(9-3-12)21-11-10-18-14-6-4-13(17)5-7-14/h2-9,18H,10-11H2,1H3
InChIKeyHRTMPWOMEZJSIS-UHFFFAOYSA-N
MW305.76 g/mol
LogP3.62
Rot. Bonds6

About methyl 4-[2-(4-chloroanilino)ethoxy]benzoate

methyl 4-[2-(4-chloroanilino)ethoxy]benzoate (PubChem CID 15086593) has the molecular formula C16H16ClNO3 and a molecular weight of 305.76 g/mol. Its IUPAC name is methyl 4-[2-(4-chloroanilino)ethoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(4-chloroanilino)ethoxy]benzoate
PubChem CID15086593
Molecular FormulaC16H16ClNO3
Molecular Weight305.76 g/mol
Exact Mass305.08
IUPAC Namemethyl 4-[2-(4-chloroanilino)ethoxy]benzoate
SMILESCOC(=O)c1ccc(OCCNc2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H16ClNO3/c1-20-16(19)12-2-8-15(9-3-12)21-11-10-18-14-6-4-13(17)5-7-14/h2-9,18H,10-11H2,1H3
InChIKeyHRTMPWOMEZJSIS-UHFFFAOYSA-N
XLogP3.62
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.76
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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methyl 4-[2-[(4-chlorobenzoyl)amino]ethoxy]benzoate
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methyl 4-[3-(4-chlorophenoxy)propanoylamino]benzoate
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4-chloro-N-[2-(4-propoxyphenoxy)ethyl]aniline
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methyl 4-[3-(4-nitroanilino)propoxy]benzoate
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methyl 3-[4-[3-(4-chloroanilino)propoxy]phenyl]propanoate
CID 14882869
1-N-[2-(4-chlorophenoxy)ethyl]-4-N,4-N-dimethylbenzene-1,4-diamine
CID 82096386
methyl 4-[[2-[2-(4-chlorophenoxy)ethyl-methylamino]acetyl]amino]benzoate
CID 27250238
methyl 4-(2-acetamidoethoxy)benzoate
CID 3104610
2-(4-chlorophenoxy)-N-[4-(2-methoxyethylamino)phenyl]acetamide
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methyl 4-[[2-(4-chloroanilino)-2-oxoethyl]amino]benzoate
CID 9083102

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(4-chloroanilino)ethoxy]benzoate?
The IUPAC name of methyl 4-[2-(4-chloroanilino)ethoxy]benzoate (CID 15086593) is methyl 4-[2-(4-chloroanilino)ethoxy]benzoate.
What is the SMILES notation for methyl 4-[2-(4-chloroanilino)ethoxy]benzoate?
The canonical SMILES for methyl 4-[2-(4-chloroanilino)ethoxy]benzoate is COC(=O)c1ccc(OCCNc2ccc(Cl)cc2)cc1.
What is the InChIKey of methyl 4-[2-(4-chloroanilino)ethoxy]benzoate?
The InChIKey is HRTMPWOMEZJSIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO3/c1-20-16(19)12-2-8-15(9-3-12)21-11-10-18-14-6-4-13(17)5-7-14/h2-9,18H,10-11H2,1H3.
What are the key properties of methyl 4-[2-(4-chloroanilino)ethoxy]benzoate?
methyl 4-[2-(4-chloroanilino)ethoxy]benzoate has a molecular weight of 305.76 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(4-chloroanilino)ethoxy]benzoate is sourced from PubChem (CID 15086593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).