4-chloro-2-[[(2R)-2-(3-methylphenoxy)propanoyl]amino]benzoate

C17H15ClNO4- — CID 9349829

IUPAC4-chloro-2-[[(2R)-2-(3-methylphenoxy)propanoyl]amino]benzoate
SMILESCc1cccc(O[C@H](C)C(=O)Nc2cc(Cl)ccc2C(=O)[O-])c1
InChIInChI=1S/C17H16ClNO4/c1-10-4-3-5-13(8-10)23-11(2)16(20)19-15-9-12(18)6-7-14(15)17(21)22/h3-9,11H,1-2H3,(H,19,20)(H,21,22)/p-1/t11-/m1/s1
InChIKeyYFFWNMUIHRJVGO-LLVKDONJSA-M
MW332.76 g/mol
LogP2.42
Rot. Bonds5

About 4-chloro-2-[[(2R)-2-(3-methylphenoxy)propanoyl]amino]benzoate

4-chloro-2-[[(2R)-2-(3-methylphenoxy)propanoyl]amino]benzoate (PubChem CID 9349829) has the molecular formula C17H15ClNO4- and a molecular weight of 332.76 g/mol. Its IUPAC name is 4-chloro-2-[[(2R)-2-(3-methylphenoxy)propanoyl]amino]benzoate.

Molecular Properties

Compound Name4-chloro-2-[[(2R)-2-(3-methylphenoxy)propanoyl]amino]benzoate
PubChem CID9349829
Molecular FormulaC17H15ClNO4-
Molecular Weight332.76 g/mol
Exact Mass332.07
IUPAC Name4-chloro-2-[[(2R)-2-(3-methylphenoxy)propanoyl]amino]benzoate
SMILESCc1cccc(O[C@H](C)C(=O)Nc2cc(Cl)ccc2C(=O)[O-])c1
InChIInChI=1S/C17H16ClNO4/c1-10-4-3-5-13(8-10)23-11(2)16(20)19-15-9-12(18)6-7-14(15)17(21)22/h3-9,11H,1-2H3,(H,19,20)(H,21,22)/p-1/t11-/m1/s1
InChIKeyYFFWNMUIHRJVGO-LLVKDONJSA-M
XLogP2.42
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.76
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-methylphenoxy)-N-[2-[2-(3-methylphenoxy)propanoylamino]phenyl]propanamide
CID 4211486
(2S)-N-(3-chlorophenyl)-2-(3-methylphenoxy)propanamide
CID 2231697
(2R)-N-(5-chloro-2-methylphenyl)-2-(3,5-dimethylphenoxy)propanamide
CID 40742791
(2R)-N-(2-hydroxy-3-methylphenyl)-2-(3-methylphenoxy)propanamide
CID 95788721
(2S)-N-(2-fluorophenyl)-2-(3-methylphenoxy)propanamide
CID 2710252
N-(2-hydroxyphenyl)-2-(3-methylphenoxy)propanamide
CID 18103927
(2R)-N-(2,6-dichlorophenyl)-2-(3-methylphenoxy)propanamide
CID 41176982
N-(2,4-dimethylphenyl)-2-(3-methylphenoxy)propanamide
CID 4931062
(2R)-2-(3-methylphenoxy)-N-(2-methylphenyl)propanamide
CID 7028027
(2R)-2-(3-methylphenoxy)-N-(2-propan-2-ylphenyl)propanamide
CID 841227
(2R)-N-(2,5-dichlorophenyl)-2-phenoxypropanamide
CID 7723452
(2R)-N-(2,3-dimethylphenyl)-2-(3-methylphenoxy)propanamide
CID 2640909

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[(2R)-2-(3-methylphenoxy)propanoyl]amino]benzoate?
The IUPAC name of 4-chloro-2-[[(2R)-2-(3-methylphenoxy)propanoyl]amino]benzoate (CID 9349829) is 4-chloro-2-[[(2R)-2-(3-methylphenoxy)propanoyl]amino]benzoate.
What is the SMILES notation for 4-chloro-2-[[(2R)-2-(3-methylphenoxy)propanoyl]amino]benzoate?
The canonical SMILES for 4-chloro-2-[[(2R)-2-(3-methylphenoxy)propanoyl]amino]benzoate is Cc1cccc(O[C@H](C)C(=O)Nc2cc(Cl)ccc2C(=O)[O-])c1.
What is the InChIKey of 4-chloro-2-[[(2R)-2-(3-methylphenoxy)propanoyl]amino]benzoate?
The InChIKey is YFFWNMUIHRJVGO-LLVKDONJSA-M. The full InChI is InChI=1S/C17H16ClNO4/c1-10-4-3-5-13(8-10)23-11(2)16(20)19-15-9-12(18)6-7-14(15)17(21)22/h3-9,11H,1-2H3,(H,19,20)(H,21,22)/p-1/t11-/m1/s1.
What are the key properties of 4-chloro-2-[[(2R)-2-(3-methylphenoxy)propanoyl]amino]benzoate?
4-chloro-2-[[(2R)-2-(3-methylphenoxy)propanoyl]amino]benzoate has a molecular weight of 332.76 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[(2R)-2-(3-methylphenoxy)propanoyl]amino]benzoate is sourced from PubChem (CID 9349829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).