ethyl 5-chloro-4-[2-(2,5-dimethylphenoxy)propanoylamino]-2-methoxybenzoate

C21H24ClNO5 — CID 53266963

IUPACethyl 5-chloro-4-[2-(2,5-dimethylphenoxy)propanoylamino]-2-methoxybenzoate
SMILESCCOC(=O)c1cc(Cl)c(NC(=O)C(C)Oc2cc(C)ccc2C)cc1OC
InChIInChI=1S/C21H24ClNO5/c1-6-27-21(25)15-10-16(22)17(11-19(15)26-5)23-20(24)14(4)28-18-9-12(2)7-8-13(18)3/h7-11,14H,6H2,1-5H3,(H,23,24)
InChIKeyYYRLXTBSQUOQJB-UHFFFAOYSA-N
MW405.88 g/mol
LogP4.55
Rot. Bonds7

About ethyl 5-chloro-4-[2-(2,5-dimethylphenoxy)propanoylamino]-2-methoxybenzoate

ethyl 5-chloro-4-[2-(2,5-dimethylphenoxy)propanoylamino]-2-methoxybenzoate (PubChem CID 53266963) has the molecular formula C21H24ClNO5 and a molecular weight of 405.88 g/mol. Its IUPAC name is ethyl 5-chloro-4-[2-(2,5-dimethylphenoxy)propanoylamino]-2-methoxybenzoate.

Molecular Properties

Compound Nameethyl 5-chloro-4-[2-(2,5-dimethylphenoxy)propanoylamino]-2-methoxybenzoate
PubChem CID53266963
Molecular FormulaC21H24ClNO5
Molecular Weight405.88 g/mol
Exact Mass405.13
IUPAC Nameethyl 5-chloro-4-[2-(2,5-dimethylphenoxy)propanoylamino]-2-methoxybenzoate
SMILESCCOC(=O)c1cc(Cl)c(NC(=O)C(C)Oc2cc(C)ccc2C)cc1OC
InChIInChI=1S/C21H24ClNO5/c1-6-27-21(25)15-10-16(22)17(11-19(15)26-5)23-20(24)14(4)28-18-9-12(2)7-8-13(18)3/h7-11,14H,6H2,1-5H3,(H,23,24)
InChIKeyYYRLXTBSQUOQJB-UHFFFAOYSA-N
XLogP4.55
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.88
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-[2-(2,5-dimethylphenoxy)propanoylamino]-2-methylbenzoate
CID 132653597
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(2,5-dimethylphenoxy)propanamide
CID 53267001
ethyl 5-chloro-2-methoxy-4-[(4-methylbenzoyl)amino]benzoate
CID 19226546
N-(2,5-dichlorophenyl)-2-(2,5-dimethylphenoxy)propanamide
CID 4944864
ethyl 2-[[(2S)-2-(2,4,5-trichlorophenoxy)propanoyl]amino]benzoate
CID 1019527
ethyl 5-chloro-4-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-2-methoxybenzoate
CID 19228297
ethyl 3-[[(2R)-2-(2,5-dimethylphenoxy)propanoyl]amino]benzoate
CID 95078439
(2R)-2-(2,4-dichlorophenoxy)-N-(2-methoxy-5-methylphenyl)propanamide
CID 2083484
N-[2-(aminomethyl)phenyl]-2-(2,5-dimethylphenoxy)propanamide
CID 16793258
ethyl 3-[[(2S)-2-(2,5-dimethylphenoxy)butanoyl]amino]-2-methylbenzoate
CID 92674298
2-(2,5-dimethylphenoxy)-N-[4-[2-(2,5-dimethylphenoxy)propanoylamino]phenyl]propanamide
CID 4945097
ethyl 5-chloro-4-[(3-chlorobenzoyl)amino]-2-methoxybenzoate
CID 19226453

Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-4-[2-(2,5-dimethylphenoxy)propanoylamino]-2-methoxybenzoate?
The IUPAC name of ethyl 5-chloro-4-[2-(2,5-dimethylphenoxy)propanoylamino]-2-methoxybenzoate (CID 53266963) is ethyl 5-chloro-4-[2-(2,5-dimethylphenoxy)propanoylamino]-2-methoxybenzoate.
What is the SMILES notation for ethyl 5-chloro-4-[2-(2,5-dimethylphenoxy)propanoylamino]-2-methoxybenzoate?
The canonical SMILES for ethyl 5-chloro-4-[2-(2,5-dimethylphenoxy)propanoylamino]-2-methoxybenzoate is CCOC(=O)c1cc(Cl)c(NC(=O)C(C)Oc2cc(C)ccc2C)cc1OC.
What is the InChIKey of ethyl 5-chloro-4-[2-(2,5-dimethylphenoxy)propanoylamino]-2-methoxybenzoate?
The InChIKey is YYRLXTBSQUOQJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO5/c1-6-27-21(25)15-10-16(22)17(11-19(15)26-5)23-20(24)14(4)28-18-9-12(2)7-8-13(18)3/h7-11,14H,6H2,1-5H3,(H,23,24).
What are the key properties of ethyl 5-chloro-4-[2-(2,5-dimethylphenoxy)propanoylamino]-2-methoxybenzoate?
ethyl 5-chloro-4-[2-(2,5-dimethylphenoxy)propanoylamino]-2-methoxybenzoate has a molecular weight of 405.88 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-4-[2-(2,5-dimethylphenoxy)propanoylamino]-2-methoxybenzoate is sourced from PubChem (CID 53266963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).