7-bromo-1-oxo-N-(2-phenoxyethyl)isochromene-3-carboxamide

C18H14BrNO4 — CID 172905653

IUPAC7-bromo-1-oxo-N-(2-phenoxyethyl)isochromene-3-carboxamide
SMILESO=C(NCCOc1ccccc1)c1cc2ccc(Br)cc2c(=O)o1
InChIInChI=1S/C18H14BrNO4/c19-13-7-6-12-10-16(24-18(22)15(12)11-13)17(21)20-8-9-23-14-4-2-1-3-5-14/h1-7,10-11H,8-9H2,(H,20,21)
InChIKeyRLTSIUQKXWBHFA-UHFFFAOYSA-N
MW388.22 g/mol
LogP3.36
Rot. Bonds5

About 7-bromo-1-oxo-N-(2-phenoxyethyl)isochromene-3-carboxamide

7-bromo-1-oxo-N-(2-phenoxyethyl)isochromene-3-carboxamide (PubChem CID 172905653) has the molecular formula C18H14BrNO4 and a molecular weight of 388.22 g/mol. Its IUPAC name is 7-bromo-1-oxo-N-(2-phenoxyethyl)isochromene-3-carboxamide.

Molecular Properties

Compound Name7-bromo-1-oxo-N-(2-phenoxyethyl)isochromene-3-carboxamide
PubChem CID172905653
Molecular FormulaC18H14BrNO4
Molecular Weight388.22 g/mol
Exact Mass387.01
IUPAC Name7-bromo-1-oxo-N-(2-phenoxyethyl)isochromene-3-carboxamide
SMILESO=C(NCCOc1ccccc1)c1cc2ccc(Br)cc2c(=O)o1
InChIInChI=1S/C18H14BrNO4/c19-13-7-6-12-10-16(24-18(22)15(12)11-13)17(21)20-8-9-23-14-4-2-1-3-5-14/h1-7,10-11H,8-9H2,(H,20,21)
InChIKeyRLTSIUQKXWBHFA-UHFFFAOYSA-N
XLogP3.36
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.22
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-bromo-N-[2-(2-methoxyphenyl)ethyl]-1-oxoisochromene-3-carboxamide
CID 172905649
6-nitro-1-oxo-N-(2-phenoxyethyl)isochromene-3-carboxamide
CID 175652000
7-bromo-N-[(4-methylphenyl)methyl]-1-oxoisochromene-3-carboxamide
CID 172905790
2,5-dibromo-N-(2-phenoxyethyl)benzamide
CID 114372083
5-bromo-2-fluoro-N-(2-phenoxyethyl)benzamide
CID 17431359
3,5-dibromo-N-(3-phenoxypropyl)benzamide
CID 107980421
2-oxo-N-(2-phenoxyethyl)-1H-pyridine-4-carboxamide
CID 103762674
5-bromo-N-[2-(4-methylphenoxy)ethyl]furan-2-carboxamide
CID 18113432
5-chloro-N-[2-(3-methylphenoxy)ethyl]furan-2-carboxamide
CID 32754386
N-[2-(3-bromophenoxy)ethyl]-5-nitrofuran-2-carboxamide
CID 60549306
2-bromo-5-iodo-N-(2-phenoxyethyl)benzamide
CID 103988921
6-methoxy-N-(2-phenoxyethyl)naphthalene-2-carboxamide
CID 5302937

Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-oxo-N-(2-phenoxyethyl)isochromene-3-carboxamide?
The IUPAC name of 7-bromo-1-oxo-N-(2-phenoxyethyl)isochromene-3-carboxamide (CID 172905653) is 7-bromo-1-oxo-N-(2-phenoxyethyl)isochromene-3-carboxamide.
What is the SMILES notation for 7-bromo-1-oxo-N-(2-phenoxyethyl)isochromene-3-carboxamide?
The canonical SMILES for 7-bromo-1-oxo-N-(2-phenoxyethyl)isochromene-3-carboxamide is O=C(NCCOc1ccccc1)c1cc2ccc(Br)cc2c(=O)o1.
What is the InChIKey of 7-bromo-1-oxo-N-(2-phenoxyethyl)isochromene-3-carboxamide?
The InChIKey is RLTSIUQKXWBHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrNO4/c19-13-7-6-12-10-16(24-18(22)15(12)11-13)17(21)20-8-9-23-14-4-2-1-3-5-14/h1-7,10-11H,8-9H2,(H,20,21).
What are the key properties of 7-bromo-1-oxo-N-(2-phenoxyethyl)isochromene-3-carboxamide?
7-bromo-1-oxo-N-(2-phenoxyethyl)isochromene-3-carboxamide has a molecular weight of 388.22 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-oxo-N-(2-phenoxyethyl)isochromene-3-carboxamide is sourced from PubChem (CID 172905653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).