ethyl 3-[(4-chloro-2,5-difluorobenzoyl)amino]propanoate

C12H12ClF2NO3 — CID 82773162

IUPACethyl 3-[(4-chloro-2,5-difluorobenzoyl)amino]propanoate
SMILESCCOC(=O)CCNC(=O)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C12H12ClF2NO3/c1-2-19-11(17)3-4-16-12(18)7-5-10(15)8(13)6-9(7)14/h5-6H,2-4H2,1H3,(H,16,18)
InChIKeyRVPSPRRVOLMBBX-UHFFFAOYSA-N
MW291.68 g/mol
LogP2.30
Rot. Bonds5

About ethyl 3-[(4-chloro-2,5-difluorobenzoyl)amino]propanoate

ethyl 3-[(4-chloro-2,5-difluorobenzoyl)amino]propanoate (PubChem CID 82773162) has the molecular formula C12H12ClF2NO3 and a molecular weight of 291.68 g/mol. Its IUPAC name is ethyl 3-[(4-chloro-2,5-difluorobenzoyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(4-chloro-2,5-difluorobenzoyl)amino]propanoate
PubChem CID82773162
Molecular FormulaC12H12ClF2NO3
Molecular Weight291.68 g/mol
Exact Mass291.05
IUPAC Nameethyl 3-[(4-chloro-2,5-difluorobenzoyl)amino]propanoate
SMILESCCOC(=O)CCNC(=O)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C12H12ClF2NO3/c1-2-19-11(17)3-4-16-12(18)7-5-10(15)8(13)6-9(7)14/h5-6H,2-4H2,1H3,(H,16,18)
InChIKeyRVPSPRRVOLMBBX-UHFFFAOYSA-N
XLogP2.30
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.68
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2,5-difluoro-N-[(E)-pent-3-enyl]benzamide
CID 115868338
N-(4-aminobutyl)-4-chloro-2,5-difluorobenzamide
CID 82783569
ethyl 4-[(2,5-dichlorobenzoyl)amino]butanoate
CID 60637290
ethyl 3-[3-[(2-chlorobenzoyl)amino]propanoylamino]propanoate
CID 91637595
ethyl 3-[(5-amino-2-fluoro-3-methylbenzoyl)amino]propanoate
CID 103296353
ethyl 3-(5-chloro-2,4-difluorophenyl)-3-oxopropanoate
CID 156848780
ethyl 3-[(3,5-dichlorobenzoyl)amino]propanoate
CID 47437680
4-chloro-2,5-difluoro-N-(2-oxopropyl)benzamide
CID 82772458
N-(3-bromo-2,2-dimethylpropyl)-4-chloro-2,5-difluorobenzamide
CID 82773293
4-chloro-2,5-difluoro-N-(5-hydroxypentyl)benzamide
CID 107318738
ethyl 4-[(5-chloro-2-methylbenzoyl)amino]butanoate
CID 113329829
ethyl 3-[(5-amino-2-chloropyridine-3-carbonyl)amino]propanoate
CID 114045972

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-chloro-2,5-difluorobenzoyl)amino]propanoate?
The IUPAC name of ethyl 3-[(4-chloro-2,5-difluorobenzoyl)amino]propanoate (CID 82773162) is ethyl 3-[(4-chloro-2,5-difluorobenzoyl)amino]propanoate.
What is the SMILES notation for ethyl 3-[(4-chloro-2,5-difluorobenzoyl)amino]propanoate?
The canonical SMILES for ethyl 3-[(4-chloro-2,5-difluorobenzoyl)amino]propanoate is CCOC(=O)CCNC(=O)c1cc(F)c(Cl)cc1F.
What is the InChIKey of ethyl 3-[(4-chloro-2,5-difluorobenzoyl)amino]propanoate?
The InChIKey is RVPSPRRVOLMBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF2NO3/c1-2-19-11(17)3-4-16-12(18)7-5-10(15)8(13)6-9(7)14/h5-6H,2-4H2,1H3,(H,16,18).
What are the key properties of ethyl 3-[(4-chloro-2,5-difluorobenzoyl)amino]propanoate?
ethyl 3-[(4-chloro-2,5-difluorobenzoyl)amino]propanoate has a molecular weight of 291.68 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-chloro-2,5-difluorobenzoyl)amino]propanoate is sourced from PubChem (CID 82773162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).