ethyl 4-[4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoylamino]-5-chloro-2-methoxybenzoate

C22H24BrCl2NO5 — CID 19229058

IUPACethyl 4-[4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoylamino]-5-chloro-2-methoxybenzoate
SMILESCCOC(=O)c1cc(Cl)c(NC(=O)CCCOc2cc(C)c(Cl)c(C)c2Br)cc1OC
InChIInChI=1S/C22H24BrCl2NO5/c1-5-30-22(28)14-10-15(24)16(11-17(14)29-4)26-19(27)7-6-8-31-18-9-12(2)21(25)13(3)20(18)23/h9-11H,5-8H2,1-4H3,(H,26,27)
InChIKeySVQLTNQALBBIAB-UHFFFAOYSA-N
MW533.25 g/mol
LogP6.36
Rot. Bonds9

About ethyl 4-[4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoylamino]-5-chloro-2-methoxybenzoate

ethyl 4-[4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoylamino]-5-chloro-2-methoxybenzoate (PubChem CID 19229058) has the molecular formula C22H24BrCl2NO5 and a molecular weight of 533.25 g/mol. Its IUPAC name is ethyl 4-[4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoylamino]-5-chloro-2-methoxybenzoate.

Molecular Properties

Compound Nameethyl 4-[4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoylamino]-5-chloro-2-methoxybenzoate
PubChem CID19229058
Molecular FormulaC22H24BrCl2NO5
Molecular Weight533.25 g/mol
Exact Mass531.02
IUPAC Nameethyl 4-[4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoylamino]-5-chloro-2-methoxybenzoate
SMILESCCOC(=O)c1cc(Cl)c(NC(=O)CCCOc2cc(C)c(Cl)c(C)c2Br)cc1OC
InChIInChI=1S/C22H24BrCl2NO5/c1-5-30-22(28)14-10-15(24)16(11-17(14)29-4)26-19(27)7-6-8-31-18-9-12(2)21(25)13(3)20(18)23/h9-11H,5-8H2,1-4H3,(H,26,27)
InChIKeySVQLTNQALBBIAB-UHFFFAOYSA-N
XLogP6.36
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.25
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-[4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoylamino]-5-chloro-2-methoxybenzoate with MolForge

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Related Compounds

4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(2-methoxy-5-nitrophenyl)butanamide
CID 19206004
4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(2-propan-2-ylphenyl)butanamide
CID 19205871
ethyl 4-[[2-(4-bromo-2-ethylphenoxy)acetyl]amino]-5-chloro-2-methoxybenzoate
CID 19228737
N-(4-acetylphenyl)-4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanamide
CID 19205996
ethyl 2-[4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoylamino]-4-phenylthiophene-3-carboxylate
CID 19205961
ethyl 4-[3-(4-tert-butylphenyl)propanoylamino]-5-chloro-2-methoxybenzoate
CID 19229359
ethyl 5-chloro-4-[[2-(4-ethylphenoxy)acetyl]amino]-2-methoxybenzoate
CID 19227636
ethyl 5-chloro-2-methoxy-4-[(4-methylbenzoyl)amino]benzoate
CID 19226546
4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(2-methylpropyl)butanamide
CID 19205848
4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide
CID 19205951
ethyl 5-chloro-2-methoxy-4-[[(E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoyl]amino]benzoate
CID 19226877
4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[4-chloro-3-(trifluoromethyl)phenyl]butanamide
CID 19205971

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoylamino]-5-chloro-2-methoxybenzoate?
The IUPAC name of ethyl 4-[4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoylamino]-5-chloro-2-methoxybenzoate (CID 19229058) is ethyl 4-[4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoylamino]-5-chloro-2-methoxybenzoate.
What is the SMILES notation for ethyl 4-[4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoylamino]-5-chloro-2-methoxybenzoate?
The canonical SMILES for ethyl 4-[4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoylamino]-5-chloro-2-methoxybenzoate is CCOC(=O)c1cc(Cl)c(NC(=O)CCCOc2cc(C)c(Cl)c(C)c2Br)cc1OC.
What is the InChIKey of ethyl 4-[4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoylamino]-5-chloro-2-methoxybenzoate?
The InChIKey is SVQLTNQALBBIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrCl2NO5/c1-5-30-22(28)14-10-15(24)16(11-17(14)29-4)26-19(27)7-6-8-31-18-9-12(2)21(25)13(3)20(18)23/h9-11H,5-8H2,1-4H3,(H,26,27).
What are the key properties of ethyl 4-[4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoylamino]-5-chloro-2-methoxybenzoate?
ethyl 4-[4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoylamino]-5-chloro-2-methoxybenzoate has a molecular weight of 533.25 g/mol, XLogP of 6.36, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoylamino]-5-chloro-2-methoxybenzoate is sourced from PubChem (CID 19229058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).