2-(2-fluorophenoxy)ethyl (2S)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate

C20H20Cl2FNO4 — CID 18230809

IUPAC2-(2-fluorophenoxy)ethyl (2S)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)OCCOc1ccccc1F
InChIInChI=1S/C20H20Cl2FNO4/c1-12(2)18(24-19(25)14-8-7-13(21)11-15(14)22)20(26)28-10-9-27-17-6-4-3-5-16(17)23/h3-8,11-12,18H,9-10H2,1-2H3,(H,24,25)/t18-/m0/s1
InChIKeyVVNZVDCKANAPKQ-SFHVURJKSA-N
MW428.29 g/mol
LogP4.51
Rot. Bonds8

About 2-(2-fluorophenoxy)ethyl (2S)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate

2-(2-fluorophenoxy)ethyl (2S)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate (PubChem CID 18230809) has the molecular formula C20H20Cl2FNO4 and a molecular weight of 428.29 g/mol. Its IUPAC name is 2-(2-fluorophenoxy)ethyl (2S)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name2-(2-fluorophenoxy)ethyl (2S)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate
PubChem CID18230809
Molecular FormulaC20H20Cl2FNO4
Molecular Weight428.29 g/mol
Exact Mass427.08
IUPAC Name2-(2-fluorophenoxy)ethyl (2S)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)OCCOc1ccccc1F
InChIInChI=1S/C20H20Cl2FNO4/c1-12(2)18(24-19(25)14-8-7-13(21)11-15(14)22)20(26)28-10-9-27-17-6-4-3-5-16(17)23/h3-8,11-12,18H,9-10H2,1-2H3,(H,24,25)/t18-/m0/s1
InChIKeyVVNZVDCKANAPKQ-SFHVURJKSA-N
XLogP4.51
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.29
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-fluorophenoxy)ethyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
CID 40751117
2-(2-fluorophenoxy)ethyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 42903355
(2,5-dichlorophenyl) (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
CID 8927547
[2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate
CID 8848035
[2-[2-(2-bromobenzoyl)hydrazinyl]-2-oxoethyl] (2R)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate
CID 98406447
2,4-dichloro-N-[1-[2-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3483297
methyl 2-[(4-chloro-2-fluorobenzoyl)amino]-3-methylbutanoate
CID 43408111
N-[1-(2-benzamidoethylamino)-3-methyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide
CID 134046490
(3-fluoro-4-methoxyphenyl)methyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 9491263
2-chloro-4,5-difluoro-N-[2-(2-fluorophenoxy)ethyl]benzamide
CID 3107152
N-[(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 8927833
N-[1-[2-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 5202521

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenoxy)ethyl (2S)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate?
The IUPAC name of 2-(2-fluorophenoxy)ethyl (2S)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate (CID 18230809) is 2-(2-fluorophenoxy)ethyl (2S)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for 2-(2-fluorophenoxy)ethyl (2S)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for 2-(2-fluorophenoxy)ethyl (2S)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate is CC(C)[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)OCCOc1ccccc1F.
What is the InChIKey of 2-(2-fluorophenoxy)ethyl (2S)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate?
The InChIKey is VVNZVDCKANAPKQ-SFHVURJKSA-N. The full InChI is InChI=1S/C20H20Cl2FNO4/c1-12(2)18(24-19(25)14-8-7-13(21)11-15(14)22)20(26)28-10-9-27-17-6-4-3-5-16(17)23/h3-8,11-12,18H,9-10H2,1-2H3,(H,24,25)/t18-/m0/s1.
What are the key properties of 2-(2-fluorophenoxy)ethyl (2S)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate?
2-(2-fluorophenoxy)ethyl (2S)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate has a molecular weight of 428.29 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenoxy)ethyl (2S)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 18230809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).