[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate

C19H18ClF2NO5 — CID 7213537

IUPAC[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)Nc2c(C)cc(C)cc2Cl)ccc1OC(F)F
InChIInChI=1S/C19H18ClF2NO5/c1-10-6-11(2)17(13(20)7-10)23-16(24)9-27-18(25)12-4-5-14(28-19(21)22)15(8-12)26-3/h4-8,19H,9H2,1-3H3,(H,23,24)
InChIKeyKLVXVJDBBLBJAQ-UHFFFAOYSA-N
MW413.80 g/mol
LogP4.36
Rot. Bonds7

About [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate

[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate (PubChem CID 7213537) has the molecular formula C19H18ClF2NO5 and a molecular weight of 413.80 g/mol. Its IUPAC name is [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate.

Molecular Properties

Compound Name[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
PubChem CID7213537
Molecular FormulaC19H18ClF2NO5
Molecular Weight413.80 g/mol
Exact Mass413.08
IUPAC Name[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)Nc2c(C)cc(C)cc2Cl)ccc1OC(F)F
InChIInChI=1S/C19H18ClF2NO5/c1-10-6-11(2)17(13(20)7-10)23-16(24)9-27-18(25)12-4-5-14(28-19(21)22)15(8-12)26-3/h4-8,19H,9H2,1-3H3,(H,23,24)
InChIKeyKLVXVJDBBLBJAQ-UHFFFAOYSA-N
XLogP4.36
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.80
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2,6-dimethylanilino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 7214372
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-methoxy-4-propan-2-yloxybenzoate
CID 16501312
[2-(2,6-difluoroanilino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 2607065
N-(2-chloro-4,6-dimethylphenyl)-2-[(E)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]oxyacetamide
CID 24606445
[2-(2-methylanilino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 2607046
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 41145608
[2-(4-tert-butylanilino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 7214375
[2-(2,4-difluoroanilino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 2607054
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-cyanobenzoate
CID 8018276
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2638255
[2-(cyclopentylamino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 2607084
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 7213414

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate?
The IUPAC name of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate (CID 7213537) is [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate.
What is the SMILES notation for [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate?
The canonical SMILES for [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate is COc1cc(C(=O)OCC(=O)Nc2c(C)cc(C)cc2Cl)ccc1OC(F)F.
What is the InChIKey of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate?
The InChIKey is KLVXVJDBBLBJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF2NO5/c1-10-6-11(2)17(13(20)7-10)23-16(24)9-27-18(25)12-4-5-14(28-19(21)22)15(8-12)26-3/h4-8,19H,9H2,1-3H3,(H,23,24).
What are the key properties of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate?
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate has a molecular weight of 413.80 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate is sourced from PubChem (CID 7213537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).