methyl 3-[2-(4-chloro-3-methylphenoxy)butanoylamino]benzoate

C19H20ClNO4 — CID 53289013

IUPACmethyl 3-[2-(4-chloro-3-methylphenoxy)butanoylamino]benzoate
SMILESCCC(Oc1ccc(Cl)c(C)c1)C(=O)Nc1cccc(C(=O)OC)c1
InChIInChI=1S/C19H20ClNO4/c1-4-17(25-15-8-9-16(20)12(2)10-15)18(22)21-14-7-5-6-13(11-14)19(23)24-3/h5-11,17H,4H2,1-3H3,(H,21,22)
InChIKeyJCMZWWWSLWCKHR-UHFFFAOYSA-N
MW361.83 g/mol
LogP4.23
Rot. Bonds6

About methyl 3-[2-(4-chloro-3-methylphenoxy)butanoylamino]benzoate

methyl 3-[2-(4-chloro-3-methylphenoxy)butanoylamino]benzoate (PubChem CID 53289013) has the molecular formula C19H20ClNO4 and a molecular weight of 361.83 g/mol. Its IUPAC name is methyl 3-[2-(4-chloro-3-methylphenoxy)butanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-(4-chloro-3-methylphenoxy)butanoylamino]benzoate
PubChem CID53289013
Molecular FormulaC19H20ClNO4
Molecular Weight361.83 g/mol
Exact Mass361.11
IUPAC Namemethyl 3-[2-(4-chloro-3-methylphenoxy)butanoylamino]benzoate
SMILESCCC(Oc1ccc(Cl)c(C)c1)C(=O)Nc1cccc(C(=O)OC)c1
InChIInChI=1S/C19H20ClNO4/c1-4-17(25-15-8-9-16(20)12(2)10-15)18(22)21-14-7-5-6-13(11-14)19(23)24-3/h5-11,17H,4H2,1-3H3,(H,21,22)
InChIKeyJCMZWWWSLWCKHR-UHFFFAOYSA-N
XLogP4.23
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[[(2S)-2-(3,4-dimethylphenoxy)butanoyl]amino]benzoate
CID 94026950
2-(4-chloro-3-methylphenoxy)-N-(3-propan-2-yloxyphenyl)butanamide
CID 132654423
ethyl 3-[[(2R)-2-(3,4-dimethylphenoxy)butanoyl]amino]benzoate
CID 94019557
(2R)-2-(4-chloro-3-methylphenoxy)-N-(3,4-dimethylphenyl)butanamide
CID 99133224
4-[2-(4-chloro-3-methylphenoxy)butanoylamino]benzamide
CID 17217156
3-[2-(3,4-dimethylphenoxy)butanoylamino]benzamide
CID 53284317
2-(4-chloro-3-methylphenoxy)-N-(2,6-diethylphenyl)butanamide
CID 132654221
(2R)-2-(4-chloro-3-methylphenoxy)-N-(4-propan-2-ylphenyl)butanamide
CID 99133228
ethyl 3-[2-(4-methylphenoxy)butanoylamino]benzoate
CID 132652172
(2S)-N-(3,4-dichlorophenyl)-2-(3,4-dimethylphenoxy)butanamide
CID 92678020
2-(4-chloro-3-methylphenoxy)-N-(2-chlorophenyl)butanamide
CID 132651835
N-(3-acetylphenyl)-2-(4-methylphenoxy)butanamide
CID 4949978

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(4-chloro-3-methylphenoxy)butanoylamino]benzoate?
The IUPAC name of methyl 3-[2-(4-chloro-3-methylphenoxy)butanoylamino]benzoate (CID 53289013) is methyl 3-[2-(4-chloro-3-methylphenoxy)butanoylamino]benzoate.
What is the SMILES notation for methyl 3-[2-(4-chloro-3-methylphenoxy)butanoylamino]benzoate?
The canonical SMILES for methyl 3-[2-(4-chloro-3-methylphenoxy)butanoylamino]benzoate is CCC(Oc1ccc(Cl)c(C)c1)C(=O)Nc1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-[2-(4-chloro-3-methylphenoxy)butanoylamino]benzoate?
The InChIKey is JCMZWWWSLWCKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO4/c1-4-17(25-15-8-9-16(20)12(2)10-15)18(22)21-14-7-5-6-13(11-14)19(23)24-3/h5-11,17H,4H2,1-3H3,(H,21,22).
What are the key properties of methyl 3-[2-(4-chloro-3-methylphenoxy)butanoylamino]benzoate?
methyl 3-[2-(4-chloro-3-methylphenoxy)butanoylamino]benzoate has a molecular weight of 361.83 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(4-chloro-3-methylphenoxy)butanoylamino]benzoate is sourced from PubChem (CID 53289013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).