methyl 3-chloro-2-fluoro-5-[[2-(3-oxo-1H-isoindol-2-yl)acetyl]amino]benzoate

C18H14ClFN2O4 — CID 154794106

IUPACmethyl 3-chloro-2-fluoro-5-[[2-(3-oxo-1H-isoindol-2-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)CN2Cc3ccccc3C2=O)cc(Cl)c1F
InChIInChI=1S/C18H14ClFN2O4/c1-26-18(25)13-6-11(7-14(19)16(13)20)21-15(23)9-22-8-10-4-2-3-5-12(10)17(22)24/h2-7H,8-9H2,1H3,(H,21,23)
InChIKeyPDTBWJNZQDEOKX-UHFFFAOYSA-N
MW376.77 g/mol
LogP2.86
Rot. Bonds4

About methyl 3-chloro-2-fluoro-5-[[2-(3-oxo-1H-isoindol-2-yl)acetyl]amino]benzoate

methyl 3-chloro-2-fluoro-5-[[2-(3-oxo-1H-isoindol-2-yl)acetyl]amino]benzoate (PubChem CID 154794106) has the molecular formula C18H14ClFN2O4 and a molecular weight of 376.77 g/mol. Its IUPAC name is methyl 3-chloro-2-fluoro-5-[[2-(3-oxo-1H-isoindol-2-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-chloro-2-fluoro-5-[[2-(3-oxo-1H-isoindol-2-yl)acetyl]amino]benzoate
PubChem CID154794106
Molecular FormulaC18H14ClFN2O4
Molecular Weight376.77 g/mol
Exact Mass376.06
IUPAC Namemethyl 3-chloro-2-fluoro-5-[[2-(3-oxo-1H-isoindol-2-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)CN2Cc3ccccc3C2=O)cc(Cl)c1F
InChIInChI=1S/C18H14ClFN2O4/c1-26-18(25)13-6-11(7-14(19)16(13)20)21-15(23)9-22-8-10-4-2-3-5-12(10)17(22)24/h2-7H,8-9H2,1H3,(H,21,23)
InChIKeyPDTBWJNZQDEOKX-UHFFFAOYSA-N
XLogP2.86
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.77
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-chloro-2-fluoro-5-[[2-(3-oxo-1H-isoindol-2-yl)acetyl]amino]benzoate with MolForge

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Related Compounds

N-(3-methoxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)acetamide
CID 20905905
N-(2-fluorophenyl)-2-(3-oxo-1H-isoindol-2-yl)acetamide
CID 20905924
(2,3,4,5,6-pentafluorophenyl) 2-(3-oxo-1H-isoindol-2-yl)acetate
CID 87806330
2-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3H-isoindol-1-one
CID 62024728
2-[[2-(3-oxo-1H-isoindol-2-yl)acetyl]amino]butanoic acid
CID 119224085
N-[(4-fluorophenyl)methyl]-2-(3-oxo-1H-isoindol-2-yl)acetamide
CID 20905972
2-methyl-2-[[2-(3-oxo-1H-isoindol-2-yl)acetyl]amino]propanoic acid
CID 119187853
N-(3-chloro-4-methoxyphenyl)-3-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 46277999
2-[2-(4-chlorophenyl)-2-oxoethyl]-3H-isoindol-1-one
CID 62023062
N-[1-(3-methoxyphenyl)cyclopentyl]-2-(3-oxo-1H-isoindol-2-yl)acetamide
CID 16674649
N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2-(3-oxo-1H-isoindol-2-yl)acetamide
CID 120889785
2-(3-oxo-1H-isoindol-2-yl)-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]acetamide
CID 178076823

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-2-fluoro-5-[[2-(3-oxo-1H-isoindol-2-yl)acetyl]amino]benzoate?
The IUPAC name of methyl 3-chloro-2-fluoro-5-[[2-(3-oxo-1H-isoindol-2-yl)acetyl]amino]benzoate (CID 154794106) is methyl 3-chloro-2-fluoro-5-[[2-(3-oxo-1H-isoindol-2-yl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 3-chloro-2-fluoro-5-[[2-(3-oxo-1H-isoindol-2-yl)acetyl]amino]benzoate?
The canonical SMILES for methyl 3-chloro-2-fluoro-5-[[2-(3-oxo-1H-isoindol-2-yl)acetyl]amino]benzoate is COC(=O)c1cc(NC(=O)CN2Cc3ccccc3C2=O)cc(Cl)c1F.
What is the InChIKey of methyl 3-chloro-2-fluoro-5-[[2-(3-oxo-1H-isoindol-2-yl)acetyl]amino]benzoate?
The InChIKey is PDTBWJNZQDEOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN2O4/c1-26-18(25)13-6-11(7-14(19)16(13)20)21-15(23)9-22-8-10-4-2-3-5-12(10)17(22)24/h2-7H,8-9H2,1H3,(H,21,23).
What are the key properties of methyl 3-chloro-2-fluoro-5-[[2-(3-oxo-1H-isoindol-2-yl)acetyl]amino]benzoate?
methyl 3-chloro-2-fluoro-5-[[2-(3-oxo-1H-isoindol-2-yl)acetyl]amino]benzoate has a molecular weight of 376.77 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-2-fluoro-5-[[2-(3-oxo-1H-isoindol-2-yl)acetyl]amino]benzoate is sourced from PubChem (CID 154794106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).