ethyl 2-chloro-5-[2-(3,4-dimethylphenoxy)propanoylamino]benzoate

C20H22ClNO4 — CID 132656487

IUPACethyl 2-chloro-5-[2-(3,4-dimethylphenoxy)propanoylamino]benzoate
SMILESCCOC(=O)c1cc(NC(=O)C(C)Oc2ccc(C)c(C)c2)ccc1Cl
InChIInChI=1S/C20H22ClNO4/c1-5-25-20(24)17-11-15(7-9-18(17)21)22-19(23)14(4)26-16-8-6-12(2)13(3)10-16/h6-11,14H,5H2,1-4H3,(H,22,23)
InChIKeyLUYDGBZSHPIELE-UHFFFAOYSA-N
MW375.85 g/mol
LogP4.54
Rot. Bonds6

About ethyl 2-chloro-5-[2-(3,4-dimethylphenoxy)propanoylamino]benzoate

ethyl 2-chloro-5-[2-(3,4-dimethylphenoxy)propanoylamino]benzoate (PubChem CID 132656487) has the molecular formula C20H22ClNO4 and a molecular weight of 375.85 g/mol. Its IUPAC name is ethyl 2-chloro-5-[2-(3,4-dimethylphenoxy)propanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 2-chloro-5-[2-(3,4-dimethylphenoxy)propanoylamino]benzoate
PubChem CID132656487
Molecular FormulaC20H22ClNO4
Molecular Weight375.85 g/mol
Exact Mass375.12
IUPAC Nameethyl 2-chloro-5-[2-(3,4-dimethylphenoxy)propanoylamino]benzoate
SMILESCCOC(=O)c1cc(NC(=O)C(C)Oc2ccc(C)c(C)c2)ccc1Cl
InChIInChI=1S/C20H22ClNO4/c1-5-25-20(24)17-11-15(7-9-18(17)21)22-19(23)14(4)26-16-8-6-12(2)13(3)10-16/h6-11,14H,5H2,1-4H3,(H,22,23)
InChIKeyLUYDGBZSHPIELE-UHFFFAOYSA-N
XLogP4.54
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.85
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-chloro-5-[[(2S)-2-(4-chloro-3,5-dimethylphenoxy)propanoyl]amino]benzoate
CID 93487406
(2S)-N-(3,4-dichlorophenyl)-2-(3,4-dimethylphenoxy)propanamide
CID 95077681
ethyl 4-[[(2S)-2-(3,4-dimethylphenoxy)propanoyl]amino]benzoate
CID 889850
ethyl 2-chloro-4-[[(2S)-2-(4-chloro-3,5-dimethylphenoxy)propanoyl]amino]benzoate
CID 99959076
ethyl 2-chloro-5-[[(2S)-2-(2,3-dimethylphenoxy)propanoyl]amino]benzoate
CID 30400702
(2S)-N-(3-chloro-4-methoxyphenyl)-2-(3,4-dimethylphenoxy)propanamide
CID 40745330
N-(3-chloro-4-methoxyphenyl)-2-(3,4-dimethylphenoxy)propanamide
CID 53266530
2-(4-chloro-3-methylphenoxy)-N-(3,4-dichlorophenyl)propanamide
CID 53265973
ethyl 2-chloro-4-[[(2S)-2-(3-chlorophenoxy)propanoyl]amino]benzoate
CID 92685751
ethyl 5-[(2-acetamido-3-methylbutanoyl)amino]-2-chlorobenzoate
CID 47064806
N-(3,5-dichlorophenyl)-2-(3,4-dimethylphenoxy)propanamide
CID 53266186
ethyl 3-[2-(4-chloro-3-methylphenoxy)propanoylamino]-4-methylbenzoate
CID 132656492

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-5-[2-(3,4-dimethylphenoxy)propanoylamino]benzoate?
The IUPAC name of ethyl 2-chloro-5-[2-(3,4-dimethylphenoxy)propanoylamino]benzoate (CID 132656487) is ethyl 2-chloro-5-[2-(3,4-dimethylphenoxy)propanoylamino]benzoate.
What is the SMILES notation for ethyl 2-chloro-5-[2-(3,4-dimethylphenoxy)propanoylamino]benzoate?
The canonical SMILES for ethyl 2-chloro-5-[2-(3,4-dimethylphenoxy)propanoylamino]benzoate is CCOC(=O)c1cc(NC(=O)C(C)Oc2ccc(C)c(C)c2)ccc1Cl.
What is the InChIKey of ethyl 2-chloro-5-[2-(3,4-dimethylphenoxy)propanoylamino]benzoate?
The InChIKey is LUYDGBZSHPIELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO4/c1-5-25-20(24)17-11-15(7-9-18(17)21)22-19(23)14(4)26-16-8-6-12(2)13(3)10-16/h6-11,14H,5H2,1-4H3,(H,22,23).
What are the key properties of ethyl 2-chloro-5-[2-(3,4-dimethylphenoxy)propanoylamino]benzoate?
ethyl 2-chloro-5-[2-(3,4-dimethylphenoxy)propanoylamino]benzoate has a molecular weight of 375.85 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-5-[2-(3,4-dimethylphenoxy)propanoylamino]benzoate is sourced from PubChem (CID 132656487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).