[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-methoxy-4-propan-2-yloxybenzoate

C19H18Cl3NO5 — CID 16501312

IUPAC[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-methoxy-4-propan-2-yloxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)Nc2c(Cl)cc(Cl)cc2Cl)ccc1OC(C)C
InChIInChI=1S/C19H18Cl3NO5/c1-10(2)28-15-5-4-11(6-16(15)26-3)19(25)27-9-17(24)23-18-13(21)7-12(20)8-14(18)22/h4-8,10H,9H2,1-3H3,(H,23,24)
InChIKeyGDJLBEQMDHWPSV-UHFFFAOYSA-N
MW446.71 g/mol
LogP5.24
Rot. Bonds7

About [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-methoxy-4-propan-2-yloxybenzoate

[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-methoxy-4-propan-2-yloxybenzoate (PubChem CID 16501312) has the molecular formula C19H18Cl3NO5 and a molecular weight of 446.71 g/mol. Its IUPAC name is [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-methoxy-4-propan-2-yloxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-methoxy-4-propan-2-yloxybenzoate
PubChem CID16501312
Molecular FormulaC19H18Cl3NO5
Molecular Weight446.71 g/mol
Exact Mass445.03
IUPAC Name[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-methoxy-4-propan-2-yloxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)Nc2c(Cl)cc(Cl)cc2Cl)ccc1OC(C)C
InChIInChI=1S/C19H18Cl3NO5/c1-10(2)28-15-5-4-11(6-16(15)26-3)19(25)27-9-17(24)23-18-13(21)7-12(20)8-14(18)22/h4-8,10H,9H2,1-3H3,(H,23,24)
InChIKeyGDJLBEQMDHWPSV-UHFFFAOYSA-N
XLogP5.24
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.71
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
CID 16501137
[2-(4-acetamidoanilino)-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
CID 16501375
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 7213537
[2-(3,5-dichloroanilino)-2-oxoethyl] 3,4-dimethoxybenzoate
CID 1191663
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-methoxy-4-propan-2-yloxybenzoate
CID 16501340
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
CID 16501296
[2-(2,6-difluoroanilino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 2607065
[2-(2,6-dimethylanilino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 7214372
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
CID 16501258
[2-(4-butoxycarbonylanilino)-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
CID 16501147
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-amino-4-chlorobenzoate
CID 7764963
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 4-hydroxybenzoate
CID 2624996

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-methoxy-4-propan-2-yloxybenzoate?
The IUPAC name of [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-methoxy-4-propan-2-yloxybenzoate (CID 16501312) is [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-methoxy-4-propan-2-yloxybenzoate.
What is the SMILES notation for [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-methoxy-4-propan-2-yloxybenzoate?
The canonical SMILES for [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-methoxy-4-propan-2-yloxybenzoate is COc1cc(C(=O)OCC(=O)Nc2c(Cl)cc(Cl)cc2Cl)ccc1OC(C)C.
What is the InChIKey of [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-methoxy-4-propan-2-yloxybenzoate?
The InChIKey is GDJLBEQMDHWPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl3NO5/c1-10(2)28-15-5-4-11(6-16(15)26-3)19(25)27-9-17(24)23-18-13(21)7-12(20)8-14(18)22/h4-8,10H,9H2,1-3H3,(H,23,24).
What are the key properties of [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-methoxy-4-propan-2-yloxybenzoate?
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-methoxy-4-propan-2-yloxybenzoate has a molecular weight of 446.71 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-methoxy-4-propan-2-yloxybenzoate is sourced from PubChem (CID 16501312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).