methyl 2-[4-(4-chloroanilino)phenoxy]propanoate

C16H16ClNO3 — CID 13083957

IUPACmethyl 2-[4-(4-chloroanilino)phenoxy]propanoate
SMILESCOC(=O)C(C)Oc1ccc(Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H16ClNO3/c1-11(16(19)20-2)21-15-9-7-14(8-10-15)18-13-5-3-12(17)4-6-13/h3-11,18H,1-2H3
InChIKeyIFCPHUJOTSLEEA-UHFFFAOYSA-N
MW305.76 g/mol
LogP4.02
Rot. Bonds5

About methyl 2-[4-(4-chloroanilino)phenoxy]propanoate

methyl 2-[4-(4-chloroanilino)phenoxy]propanoate (PubChem CID 13083957) has the molecular formula C16H16ClNO3 and a molecular weight of 305.76 g/mol. Its IUPAC name is methyl 2-[4-(4-chloroanilino)phenoxy]propanoate.

Molecular Properties

Compound Namemethyl 2-[4-(4-chloroanilino)phenoxy]propanoate
PubChem CID13083957
Molecular FormulaC16H16ClNO3
Molecular Weight305.76 g/mol
Exact Mass305.08
IUPAC Namemethyl 2-[4-(4-chloroanilino)phenoxy]propanoate
SMILESCOC(=O)C(C)Oc1ccc(Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H16ClNO3/c1-11(16(19)20-2)21-15-9-7-14(8-10-15)18-13-5-3-12(17)4-6-13/h3-11,18H,1-2H3
InChIKeyIFCPHUJOTSLEEA-UHFFFAOYSA-N
XLogP4.02
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.76
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[4-[(4-chlorophenyl)carbamoyl]phenoxy]propanoate
CID 3663936
N-(4-chlorophenyl)-4-propan-2-yloxyaniline
CID 82535862
N-(4-chlorophenyl)-2-(4-methoxyphenoxy)propanamide
CID 2789590
methyl (2R)-2-(4-chloro-3-fluorophenoxy)propanoate
CID 103338162
N-(4-acetamidophenyl)-2-(4-chlorophenoxy)propanamide
CID 4943851
[2-(4-acetamidoanilino)-2-oxoethyl] (2S)-2-(4-chlorophenoxy)propanoate
CID 8868039
N-[4-[2-(4-chlorophenoxy)propanoylamino]phenyl]-2-methylpropanamide
CID 17187935
2-(4-anilinophenoxy)propanoic acid
CID 43519559
[4-[2-(4-chlorophenoxy)propanoyloxymethyl]phenyl]methyl 2-(4-chlorophenoxy)propanoate
CID 23737520
methyl 2-(3-amino-4-fluorophenoxy)propanoate
CID 66717597
methyl (2R)-2-(3-amino-4-fluorophenoxy)propanoate
CID 170783565
2-(4-chlorophenoxy)propanoate
CID 4556388

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(4-chloroanilino)phenoxy]propanoate?
The IUPAC name of methyl 2-[4-(4-chloroanilino)phenoxy]propanoate (CID 13083957) is methyl 2-[4-(4-chloroanilino)phenoxy]propanoate.
What is the SMILES notation for methyl 2-[4-(4-chloroanilino)phenoxy]propanoate?
The canonical SMILES for methyl 2-[4-(4-chloroanilino)phenoxy]propanoate is COC(=O)C(C)Oc1ccc(Nc2ccc(Cl)cc2)cc1.
What is the InChIKey of methyl 2-[4-(4-chloroanilino)phenoxy]propanoate?
The InChIKey is IFCPHUJOTSLEEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO3/c1-11(16(19)20-2)21-15-9-7-14(8-10-15)18-13-5-3-12(17)4-6-13/h3-11,18H,1-2H3.
What are the key properties of methyl 2-[4-(4-chloroanilino)phenoxy]propanoate?
methyl 2-[4-(4-chloroanilino)phenoxy]propanoate has a molecular weight of 305.76 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(4-chloroanilino)phenoxy]propanoate is sourced from PubChem (CID 13083957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).