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

C17H15ClF2N2O5 — CID 2570506

IUPAC[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
SMILESCOc1cc(N)c(Cl)cc1C(=O)OCC(=O)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C17H15ClF2N2O5/c1-25-14-7-13(21)12(18)6-11(14)16(24)26-8-15(23)22-9-2-4-10(5-3-9)27-17(19)20/h2-7,17H,8,21H2,1H3,(H,22,23)
InChIKeyFWDKPDOFPXHPBU-UHFFFAOYSA-N
MW400.77 g/mol
LogP3.33
Rot. Bonds7

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

[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate (PubChem CID 2570506) has the molecular formula C17H15ClF2N2O5 and a molecular weight of 400.77 g/mol. Its IUPAC name is [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate.

Molecular Properties

Compound Name[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
PubChem CID2570506
Molecular FormulaC17H15ClF2N2O5
Molecular Weight400.77 g/mol
Exact Mass400.06
IUPAC Name[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
SMILESCOc1cc(N)c(Cl)cc1C(=O)OCC(=O)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C17H15ClF2N2O5/c1-25-14-7-13(21)12(18)6-11(14)16(24)26-8-15(23)22-9-2-4-10(5-3-9)27-17(19)20/h2-7,17H,8,21H2,1H3,(H,22,23)
InChIKeyFWDKPDOFPXHPBU-UHFFFAOYSA-N
XLogP3.33
TPSA99.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.77
LogP ≤ 53.33
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-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 16529519
[2-(naphthalen-2-ylamino)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 2570723
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 2397872
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2502558
[2-(2-fluoroanilino)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 2570793
[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 7826073
[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 2570490
[2-(4-acetamidoanilino)-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 2566522
[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-(4-methoxyanilino)-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 41407102
[2-(2,3-dimethylanilino)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 2570627

Frequently Asked Questions

What is the IUPAC name of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate?
The IUPAC name of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate (CID 2570506) is [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate.
What is the SMILES notation for [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate?
The canonical SMILES for [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate is COc1cc(N)c(Cl)cc1C(=O)OCC(=O)Nc1ccc(OC(F)F)cc1.
What is the InChIKey of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate?
The InChIKey is FWDKPDOFPXHPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF2N2O5/c1-25-14-7-13(21)12(18)6-11(14)16(24)26-8-15(23)22-9-2-4-10(5-3-9)27-17(19)20/h2-7,17H,8,21H2,1H3,(H,22,23).
What are the key properties of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate?
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate has a molecular weight of 400.77 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate is sourced from PubChem (CID 2570506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).