ethyl 7-[(2-bromo-5-chlorobenzoyl)amino]heptanoate

C16H21BrClNO3 — CID 78901898

IUPACethyl 7-[(2-bromo-5-chlorobenzoyl)amino]heptanoate
SMILESCCOC(=O)CCCCCCNC(=O)c1cc(Cl)ccc1Br
InChIInChI=1S/C16H21BrClNO3/c1-2-22-15(20)7-5-3-4-6-10-19-16(21)13-11-12(18)8-9-14(13)17/h8-9,11H,2-7,10H2,1H3,(H,19,21)
InChIKeyPQEKSZLVTCSVIR-UHFFFAOYSA-N
MW390.71 g/mol
LogP4.35
Rot. Bonds9

About ethyl 7-[(2-bromo-5-chlorobenzoyl)amino]heptanoate

ethyl 7-[(2-bromo-5-chlorobenzoyl)amino]heptanoate (PubChem CID 78901898) has the molecular formula C16H21BrClNO3 and a molecular weight of 390.71 g/mol. Its IUPAC name is ethyl 7-[(2-bromo-5-chlorobenzoyl)amino]heptanoate.

Molecular Properties

Compound Nameethyl 7-[(2-bromo-5-chlorobenzoyl)amino]heptanoate
PubChem CID78901898
Molecular FormulaC16H21BrClNO3
Molecular Weight390.71 g/mol
Exact Mass389.04
IUPAC Nameethyl 7-[(2-bromo-5-chlorobenzoyl)amino]heptanoate
SMILESCCOC(=O)CCCCCCNC(=O)c1cc(Cl)ccc1Br
InChIInChI=1S/C16H21BrClNO3/c1-2-22-15(20)7-5-3-4-6-10-19-16(21)13-11-12(18)8-9-14(13)17/h8-9,11H,2-7,10H2,1H3,(H,19,21)
InChIKeyPQEKSZLVTCSVIR-UHFFFAOYSA-N
XLogP4.35
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.71
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[(5-chloro-2-methylbenzoyl)amino]butanoate
CID 113329829
ethyl 4-[(2,5-dichlorobenzoyl)amino]butanoate
CID 60637290
ethyl 4-[(5-chloro-2-hydroxybenzoyl)amino]butanoate
CID 60520407
2-bromo-N-(6-bromohexyl)-5-chlorobenzamide
CID 114026635
methyl 5-[(2-bromo-4-chlorobenzoyl)amino]pentanoate
CID 91659527
N-(6-bromohexyl)-5-chloro-2-methylbenzamide
CID 107847963
2-bromo-5-chloro-N-ethylbenzamide
CID 18630175
ethyl 4-[2-[(2,5-dichlorobenzoyl)amino]ethylamino]-4-oxobutanoate
CID 108573410
2-bromo-5-chloro-N-[2-(ethylamino)ethyl]benzamide;hydrochloride
CID 119508533
N-(4-aminobutyl)-5-chloro-2-methylbenzamide
CID 82883578
ethyl 4-[(2-amino-5-methylbenzoyl)amino]butanoate
CID 64576957
ethyl 4-[(2,5-dichlorothiophene-3-carbonyl)amino]butanoate
CID 103604563

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(2-bromo-5-chlorobenzoyl)amino]heptanoate?
The IUPAC name of ethyl 7-[(2-bromo-5-chlorobenzoyl)amino]heptanoate (CID 78901898) is ethyl 7-[(2-bromo-5-chlorobenzoyl)amino]heptanoate.
What is the SMILES notation for ethyl 7-[(2-bromo-5-chlorobenzoyl)amino]heptanoate?
The canonical SMILES for ethyl 7-[(2-bromo-5-chlorobenzoyl)amino]heptanoate is CCOC(=O)CCCCCCNC(=O)c1cc(Cl)ccc1Br.
What is the InChIKey of ethyl 7-[(2-bromo-5-chlorobenzoyl)amino]heptanoate?
The InChIKey is PQEKSZLVTCSVIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrClNO3/c1-2-22-15(20)7-5-3-4-6-10-19-16(21)13-11-12(18)8-9-14(13)17/h8-9,11H,2-7,10H2,1H3,(H,19,21).
What are the key properties of ethyl 7-[(2-bromo-5-chlorobenzoyl)amino]heptanoate?
ethyl 7-[(2-bromo-5-chlorobenzoyl)amino]heptanoate has a molecular weight of 390.71 g/mol, XLogP of 4.35, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(2-bromo-5-chlorobenzoyl)amino]heptanoate is sourced from PubChem (CID 78901898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).