methyl 2,4-dichloro-6-(2-phenylpropanoylamino)benzoate;2-phenylpropanoic acid

C26H25Cl2NO5 — CID 157481591

IUPACmethyl 2,4-dichloro-6-(2-phenylpropanoylamino)benzoate;2-phenylpropanoic acid
SMILESCC(C(=O)O)c1ccccc1.COC(=O)c1c(Cl)cc(Cl)cc1NC(=O)C(C)c1ccccc1
InChIInChI=1S/C17H15Cl2NO3.C9H10O2/c1-10(11-6-4-3-5-7-11)16(21)20-14-9-12(18)8-13(19)15(14)17(22)23-2;1-7(9(10)11)8-5-3-2-4-6-8/h3-10H,1-2H3,(H,20,21);2-7H,1H3,(H,10,11)
InChIKeyBWFKSYUHWHLPPD-UHFFFAOYSA-N
MW502.39 g/mol
LogP6.40
Rot. Bonds6

About methyl 2,4-dichloro-6-(2-phenylpropanoylamino)benzoate;2-phenylpropanoic acid

methyl 2,4-dichloro-6-(2-phenylpropanoylamino)benzoate;2-phenylpropanoic acid (PubChem CID 157481591) has the molecular formula C26H25Cl2NO5 and a molecular weight of 502.39 g/mol. Its IUPAC name is methyl 2,4-dichloro-6-(2-phenylpropanoylamino)benzoate;2-phenylpropanoic acid.

Molecular Properties

Compound Namemethyl 2,4-dichloro-6-(2-phenylpropanoylamino)benzoate;2-phenylpropanoic acid
PubChem CID157481591
Molecular FormulaC26H25Cl2NO5
Molecular Weight502.39 g/mol
Exact Mass501.11
IUPAC Namemethyl 2,4-dichloro-6-(2-phenylpropanoylamino)benzoate;2-phenylpropanoic acid
SMILESCC(C(=O)O)c1ccccc1.COC(=O)c1c(Cl)cc(Cl)cc1NC(=O)C(C)c1ccccc1
InChIInChI=1S/C17H15Cl2NO3.C9H10O2/c1-10(11-6-4-3-5-7-11)16(21)20-14-9-12(18)8-13(19)15(14)17(22)23-2;1-7(9(10)11)8-5-3-2-4-6-8/h3-10H,1-2H3,(H,20,21);2-7H,1H3,(H,10,11)
InChIKeyBWFKSYUHWHLPPD-UHFFFAOYSA-N
XLogP6.40
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.39
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2,4-dichloro-6-(2-phenylpropanoylamino)benzoate
CID 68817719
methyl 4,5-dichloro-2-(2-phenylpropanoylamino)benzoate
CID 68815872
N-(2-chlorophenyl)-2-phenylpropanamide
CID 70678301
methyl 2-(2-phenylpropanoylamino)benzoate
CID 68817246
(2S)-N-(4-chloro-2-fluorophenyl)-2-phenylpropanamide
CID 896234
(2R)-N-(2,3-dichlorophenyl)-2-phenylpropanamide
CID 97038158
methyl 2-[(2-bromoacetyl)amino]-4,6-dichlorobenzoate
CID 22364769
methyl 3-(2-phenylpropanoylamino)benzoate
CID 104916705
(2R)-N-(2,4-dimethoxyphenyl)-2-phenylpropanamide
CID 97038174
methyl 2,6-dichloro-4-[[(1R)-1-phenylethyl]carbamoyl]benzoate
CID 166506945
2-phenylpropanoic acid;hydrate
CID 139796091
2-phenylpropanoic acid;dihydrochloride
CID 162109025

Frequently Asked Questions

What is the IUPAC name of methyl 2,4-dichloro-6-(2-phenylpropanoylamino)benzoate;2-phenylpropanoic acid?
The IUPAC name of methyl 2,4-dichloro-6-(2-phenylpropanoylamino)benzoate;2-phenylpropanoic acid (CID 157481591) is methyl 2,4-dichloro-6-(2-phenylpropanoylamino)benzoate;2-phenylpropanoic acid.
What is the SMILES notation for methyl 2,4-dichloro-6-(2-phenylpropanoylamino)benzoate;2-phenylpropanoic acid?
The canonical SMILES for methyl 2,4-dichloro-6-(2-phenylpropanoylamino)benzoate;2-phenylpropanoic acid is CC(C(=O)O)c1ccccc1.COC(=O)c1c(Cl)cc(Cl)cc1NC(=O)C(C)c1ccccc1.
What is the InChIKey of methyl 2,4-dichloro-6-(2-phenylpropanoylamino)benzoate;2-phenylpropanoic acid?
The InChIKey is BWFKSYUHWHLPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2NO3.C9H10O2/c1-10(11-6-4-3-5-7-11)16(21)20-14-9-12(18)8-13(19)15(14)17(22)23-2;1-7(9(10)11)8-5-3-2-4-6-8/h3-10H,1-2H3,(H,20,21);2-7H,1H3,(H,10,11).
What are the key properties of methyl 2,4-dichloro-6-(2-phenylpropanoylamino)benzoate;2-phenylpropanoic acid?
methyl 2,4-dichloro-6-(2-phenylpropanoylamino)benzoate;2-phenylpropanoic acid has a molecular weight of 502.39 g/mol, XLogP of 6.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-dichloro-6-(2-phenylpropanoylamino)benzoate;2-phenylpropanoic acid is sourced from PubChem (CID 157481591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).