[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate

C17H14Cl2F2N2O5 — CID 16529519

IUPAC[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
SMILESCOc1cc(N)c(Cl)cc1C(=O)OCC(=O)Nc1ccc(OC(F)F)c(Cl)c1
InChIInChI=1S/C17H14Cl2F2N2O5/c1-26-14-6-12(22)10(18)5-9(14)16(25)27-7-15(24)23-8-2-3-13(11(19)4-8)28-17(20)21/h2-6,17H,7,22H2,1H3,(H,23,24)
InChIKeySYICROAULDKOEQ-UHFFFAOYSA-N
MW435.21 g/mol
LogP3.98
Rot. Bonds7

About [2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate

[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate (PubChem CID 16529519) has the molecular formula C17H14Cl2F2N2O5 and a molecular weight of 435.21 g/mol. Its IUPAC name is [2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate.

Molecular Properties

Compound Name[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
PubChem CID16529519
Molecular FormulaC17H14Cl2F2N2O5
Molecular Weight435.21 g/mol
Exact Mass434.02
IUPAC Name[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
SMILESCOc1cc(N)c(Cl)cc1C(=O)OCC(=O)Nc1ccc(OC(F)F)c(Cl)c1
InChIInChI=1S/C17H14Cl2F2N2O5/c1-26-14-6-12(22)10(18)5-9(14)16(25)27-7-15(24)23-8-2-3-13(11(19)4-8)28-17(20)21/h2-6,17H,7,22H2,1H3,(H,23,24)
InChIKeySYICROAULDKOEQ-UHFFFAOYSA-N
XLogP3.98
TPSA99.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.21
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 2570506
[2-(naphthalen-2-ylamino)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 2570723
[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 16528284
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149322
[2-(2-fluoroanilino)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 2570793
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(difluoromethoxy)-3-methoxybenzoate
CID 55326292
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 2570624
[2-(2-bromoanilino)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 2385710
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(difluoromethoxy)benzoate
CID 2691735
2-chloro-N-[3-chloro-4-(difluoromethoxy)phenyl]acetamide
CID 4885557
N-[3-chloro-4-(difluoromethoxy)phenyl]-2-(2,5-dimethoxyphenyl)acetamide
CID 78804386
[2-(2,3-dimethylanilino)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 2570627

Frequently Asked Questions

What is the IUPAC name of [2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate?
The IUPAC name of [2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate (CID 16529519) is [2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate.
What is the SMILES notation for [2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate?
The canonical SMILES for [2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate is COc1cc(N)c(Cl)cc1C(=O)OCC(=O)Nc1ccc(OC(F)F)c(Cl)c1.
What is the InChIKey of [2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate?
The InChIKey is SYICROAULDKOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2F2N2O5/c1-26-14-6-12(22)10(18)5-9(14)16(25)27-7-15(24)23-8-2-3-13(11(19)4-8)28-17(20)21/h2-6,17H,7,22H2,1H3,(H,23,24).
What are the key properties of [2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate?
[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate has a molecular weight of 435.21 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate is sourced from PubChem (CID 16529519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).