[2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 3,4-dimethylbenzoate

C18H17ClFNO3 — CID 46860564

IUPAC[2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 3,4-dimethylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)NCc2ccc(F)c(Cl)c2)cc1C
InChIInChI=1S/C18H17ClFNO3/c1-11-3-5-14(7-12(11)2)18(23)24-10-17(22)21-9-13-4-6-16(20)15(19)8-13/h3-8H,9-10H2,1-2H3,(H,21,22)
InChIKeyUNGQRXWTDDIXGX-UHFFFAOYSA-N
MW349.79 g/mol
LogP3.57
Rot. Bonds5

About [2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 3,4-dimethylbenzoate

[2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 3,4-dimethylbenzoate (PubChem CID 46860564) has the molecular formula C18H17ClFNO3 and a molecular weight of 349.79 g/mol. Its IUPAC name is [2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 3,4-dimethylbenzoate.

Molecular Properties

Compound Name[2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 3,4-dimethylbenzoate
PubChem CID46860564
Molecular FormulaC18H17ClFNO3
Molecular Weight349.79 g/mol
Exact Mass349.09
IUPAC Name[2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 3,4-dimethylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)NCc2ccc(F)c(Cl)c2)cc1C
InChIInChI=1S/C18H17ClFNO3/c1-11-3-5-14(7-12(11)2)18(23)24-10-17(22)21-9-13-4-6-16(20)15(19)8-13/h3-8H,9-10H2,1-2H3,(H,21,22)
InChIKeyUNGQRXWTDDIXGX-UHFFFAOYSA-N
XLogP3.57
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.79
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 4-fluorobenzoate
CID 46860445
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9387076
[2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 4-cyanobenzoate
CID 46924921
[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl] 3,4-dimethylbenzoate
CID 50929593
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 3,4-dimethylbenzoate
CID 2563668
[2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 50926049
[2-(benzylamino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386501
[2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 71820659
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-chlorobenzoate
CID 2629130
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 3,4-dimethylbenzoate
CID 2563629
[2-(3-methylbutylamino)-2-oxoethyl] 3-chloro-4-fluorobenzoate
CID 46859585
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7523020

Frequently Asked Questions

What is the IUPAC name of [2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 3,4-dimethylbenzoate?
The IUPAC name of [2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 3,4-dimethylbenzoate (CID 46860564) is [2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 3,4-dimethylbenzoate.
What is the SMILES notation for [2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 3,4-dimethylbenzoate?
The canonical SMILES for [2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 3,4-dimethylbenzoate is Cc1ccc(C(=O)OCC(=O)NCc2ccc(F)c(Cl)c2)cc1C.
What is the InChIKey of [2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 3,4-dimethylbenzoate?
The InChIKey is UNGQRXWTDDIXGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFNO3/c1-11-3-5-14(7-12(11)2)18(23)24-10-17(22)21-9-13-4-6-16(20)15(19)8-13/h3-8H,9-10H2,1-2H3,(H,21,22).
What are the key properties of [2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 3,4-dimethylbenzoate?
[2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 3,4-dimethylbenzoate has a molecular weight of 349.79 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 3,4-dimethylbenzoate is sourced from PubChem (CID 46860564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).