2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-5-propan-2-yl-3H-isoindol-1-one

C18H17ClFNO3 — CID 71463100

IUPAC2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-5-propan-2-yl-3H-isoindol-1-one
SMILESCC(C)c1cc2c(c(O)c1O)C(=O)N(Cc1ccc(F)c(Cl)c1)C2
InChIInChI=1S/C18H17ClFNO3/c1-9(2)12-6-11-8-21(18(24)15(11)17(23)16(12)22)7-10-3-4-14(20)13(19)5-10/h3-6,9,22-23H,7-8H2,1-2H3
InChIKeyCFPANRZYKQVZPZ-UHFFFAOYSA-N
MW349.79 g/mol
LogP4.17
Rot. Bonds3

About 2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-5-propan-2-yl-3H-isoindol-1-one

2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-5-propan-2-yl-3H-isoindol-1-one (PubChem CID 71463100) has the molecular formula C18H17ClFNO3 and a molecular weight of 349.79 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-5-propan-2-yl-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-5-propan-2-yl-3H-isoindol-1-one
PubChem CID71463100
Molecular FormulaC18H17ClFNO3
Molecular Weight349.79 g/mol
Exact Mass349.09
IUPAC Name2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-5-propan-2-yl-3H-isoindol-1-one
SMILESCC(C)c1cc2c(c(O)c1O)C(=O)N(Cc1ccc(F)c(Cl)c1)C2
InChIInChI=1S/C18H17ClFNO3/c1-9(2)12-6-11-8-21(18(24)15(11)17(23)16(12)22)7-10-3-4-14(20)13(19)5-10/h3-6,9,22-23H,7-8H2,1-2H3
InChIKeyCFPANRZYKQVZPZ-UHFFFAOYSA-N
XLogP4.17
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.79
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-5-propan-2-yl-3H-isoindol-1-one?
The IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-5-propan-2-yl-3H-isoindol-1-one (CID 71463100) is 2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-5-propan-2-yl-3H-isoindol-1-one.
What is the SMILES notation for 2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-5-propan-2-yl-3H-isoindol-1-one?
The canonical SMILES for 2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-5-propan-2-yl-3H-isoindol-1-one is CC(C)c1cc2c(c(O)c1O)C(=O)N(Cc1ccc(F)c(Cl)c1)C2.
What is the InChIKey of 2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-5-propan-2-yl-3H-isoindol-1-one?
The InChIKey is CFPANRZYKQVZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFNO3/c1-9(2)12-6-11-8-21(18(24)15(11)17(23)16(12)22)7-10-3-4-14(20)13(19)5-10/h3-6,9,22-23H,7-8H2,1-2H3.
What are the key properties of 2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-5-propan-2-yl-3H-isoindol-1-one?
2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-5-propan-2-yl-3H-isoindol-1-one has a molecular weight of 349.79 g/mol, XLogP of 4.17, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-5-propan-2-yl-3H-isoindol-1-one is sourced from PubChem (CID 71463100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).