7-chloro-4-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-carboxylic acid

C17H13ClFNO5 — CID 15018906

IUPAC7-chloro-4-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-carboxylic acid
SMILESO=C(O)C1Cc2c(c(Cl)cc(F)c2N2C(=O)C3=C(CCCC3)C2=O)O1
InChIInChI=1S/C17H13ClFNO5/c18-10-6-11(19)13(9-5-12(17(23)24)25-14(9)10)20-15(21)7-3-1-2-4-8(7)16(20)22/h6,12H,1-5H2,(H,23,24)
InChIKeyYMEXNKNWFDHKPI-UHFFFAOYSA-N
MW365.74 g/mol
LogP2.61
Rot. Bonds2

About 7-chloro-4-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-carboxylic acid

7-chloro-4-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-carboxylic acid (PubChem CID 15018906) has the molecular formula C17H13ClFNO5 and a molecular weight of 365.74 g/mol. Its IUPAC name is 7-chloro-4-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name7-chloro-4-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-carboxylic acid
PubChem CID15018906
Molecular FormulaC17H13ClFNO5
Molecular Weight365.74 g/mol
Exact Mass365.05
IUPAC Name7-chloro-4-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-carboxylic acid
SMILESO=C(O)C1Cc2c(c(Cl)cc(F)c2N2C(=O)C3=C(CCCC3)C2=O)O1
InChIInChI=1S/C17H13ClFNO5/c18-10-6-11(19)13(9-5-12(17(23)24)25-14(9)10)20-15(21)7-3-1-2-4-8(7)16(20)22/h6,12H,1-5H2,(H,23,24)
InChIKeyYMEXNKNWFDHKPI-UHFFFAOYSA-N
XLogP2.61
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.74
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-carboxylic acid?
The IUPAC name of 7-chloro-4-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-carboxylic acid (CID 15018906) is 7-chloro-4-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 7-chloro-4-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 7-chloro-4-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-carboxylic acid is O=C(O)C1Cc2c(c(Cl)cc(F)c2N2C(=O)C3=C(CCCC3)C2=O)O1.
What is the InChIKey of 7-chloro-4-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-carboxylic acid?
The InChIKey is YMEXNKNWFDHKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFNO5/c18-10-6-11(19)13(9-5-12(17(23)24)25-14(9)10)20-15(21)7-3-1-2-4-8(7)16(20)22/h6,12H,1-5H2,(H,23,24).
What are the key properties of 7-chloro-4-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-carboxylic acid?
7-chloro-4-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-carboxylic acid has a molecular weight of 365.74 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 15018906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).