ethyl 2-[4-(4-amino-3-methylphenoxy)-3-chlorophenyl]acetate

C17H18ClNO3 — CID 89159471

IUPACethyl 2-[4-(4-amino-3-methylphenoxy)-3-chlorophenyl]acetate
SMILESCCOC(=O)Cc1ccc(Oc2ccc(N)c(C)c2)c(Cl)c1
InChIInChI=1S/C17H18ClNO3/c1-3-21-17(20)10-12-4-7-16(14(18)9-12)22-13-5-6-15(19)11(2)8-13/h4-9H,3,10,19H2,1-2H3
InChIKeyNYRCKAWRXHYKAX-UHFFFAOYSA-N
MW319.79 g/mol
LogP4.13
Rot. Bonds5

About ethyl 2-[4-(4-amino-3-methylphenoxy)-3-chlorophenyl]acetate

ethyl 2-[4-(4-amino-3-methylphenoxy)-3-chlorophenyl]acetate (PubChem CID 89159471) has the molecular formula C17H18ClNO3 and a molecular weight of 319.79 g/mol. Its IUPAC name is ethyl 2-[4-(4-amino-3-methylphenoxy)-3-chlorophenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(4-amino-3-methylphenoxy)-3-chlorophenyl]acetate
PubChem CID89159471
Molecular FormulaC17H18ClNO3
Molecular Weight319.79 g/mol
Exact Mass319.10
IUPAC Nameethyl 2-[4-(4-amino-3-methylphenoxy)-3-chlorophenyl]acetate
SMILESCCOC(=O)Cc1ccc(Oc2ccc(N)c(C)c2)c(Cl)c1
InChIInChI=1S/C17H18ClNO3/c1-3-21-17(20)10-12-4-7-16(14(18)9-12)22-13-5-6-15(19)11(2)8-13/h4-9H,3,10,19H2,1-2H3
InChIKeyNYRCKAWRXHYKAX-UHFFFAOYSA-N
XLogP4.13
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 54.13
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 2-[3-chloro-4-[4-[(4-chloro-3-methoxybenzoyl)amino]phenoxy]phenyl]acetate
CID 70984916
ethyl 2-[3-chloro-4-(difluoromethoxy)phenyl]acetate
CID 171028412
ethyl 2-[3-chloro-4-(trifluoromethoxy)phenyl]acetate
CID 134632922
ethyl 2-[4-(4-bromobutoxy)-3-chlorophenyl]acetate
CID 139659897
ethyl 2-[4-[4-[(5-bromo-1-benzofuran-2-carbonyl)amino]phenoxy]-3-chlorophenyl]acetate
CID 70985035
ethyl 2-[3-chloro-4-(2-chloro-5-cyanophenoxy)phenyl]acetate
CID 58856155
ethyl 2-amino-5-(2-chloro-4-fluorophenoxy)benzoate
CID 63423263
ethyl 2-[3-chloro-4-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]amino]phenoxy]phenyl]acetate
CID 70985038
ethyl 2-[3-chloro-4-[4-[(3-methyl-1-benzofuran-2-carbonyl)amino]phenoxy]phenyl]acetate
CID 70985006
ethyl 2-[3-chloro-4-[(5-nitro-2-pyridinyl)oxy]phenyl]acetate
CID 70984993
ethyl 2-[3-chloro-4-[4-[(5-hydroxy-1H-indole-2-carbonyl)amino]phenoxy]phenyl]acetate
CID 143840555
ethyl 2-[4-(4-aminophenoxy)-2,5-dichlorophenyl]acetate
CID 89159446

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(4-amino-3-methylphenoxy)-3-chlorophenyl]acetate?
The IUPAC name of ethyl 2-[4-(4-amino-3-methylphenoxy)-3-chlorophenyl]acetate (CID 89159471) is ethyl 2-[4-(4-amino-3-methylphenoxy)-3-chlorophenyl]acetate.
What is the SMILES notation for ethyl 2-[4-(4-amino-3-methylphenoxy)-3-chlorophenyl]acetate?
The canonical SMILES for ethyl 2-[4-(4-amino-3-methylphenoxy)-3-chlorophenyl]acetate is CCOC(=O)Cc1ccc(Oc2ccc(N)c(C)c2)c(Cl)c1.
What is the InChIKey of ethyl 2-[4-(4-amino-3-methylphenoxy)-3-chlorophenyl]acetate?
The InChIKey is NYRCKAWRXHYKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO3/c1-3-21-17(20)10-12-4-7-16(14(18)9-12)22-13-5-6-15(19)11(2)8-13/h4-9H,3,10,19H2,1-2H3.
What are the key properties of ethyl 2-[4-(4-amino-3-methylphenoxy)-3-chlorophenyl]acetate?
ethyl 2-[4-(4-amino-3-methylphenoxy)-3-chlorophenyl]acetate has a molecular weight of 319.79 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(4-amino-3-methylphenoxy)-3-chlorophenyl]acetate is sourced from PubChem (CID 89159471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).