N-(3-chloro-4-methoxyphenyl)-6-fluoro-1-oxoisochromene-3-carboxamide

C17H11ClFNO4 — CID 172905498

IUPACN-(3-chloro-4-methoxyphenyl)-6-fluoro-1-oxoisochromene-3-carboxamide
SMILESCOc1ccc(NC(=O)c2cc3cc(F)ccc3c(=O)o2)cc1Cl
InChIInChI=1S/C17H11ClFNO4/c1-23-14-5-3-11(8-13(14)18)20-16(21)15-7-9-6-10(19)2-4-12(9)17(22)24-15/h2-8H,1H3,(H,20,21)
InChIKeyQBIKUOZRBCKPPP-UHFFFAOYSA-N
MW347.73 g/mol
LogP3.85
Rot. Bonds3

About N-(3-chloro-4-methoxyphenyl)-6-fluoro-1-oxoisochromene-3-carboxamide

N-(3-chloro-4-methoxyphenyl)-6-fluoro-1-oxoisochromene-3-carboxamide (PubChem CID 172905498) has the molecular formula C17H11ClFNO4 and a molecular weight of 347.73 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-6-fluoro-1-oxoisochromene-3-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-6-fluoro-1-oxoisochromene-3-carboxamide
PubChem CID172905498
Molecular FormulaC17H11ClFNO4
Molecular Weight347.73 g/mol
Exact Mass347.04
IUPAC NameN-(3-chloro-4-methoxyphenyl)-6-fluoro-1-oxoisochromene-3-carboxamide
SMILESCOc1ccc(NC(=O)c2cc3cc(F)ccc3c(=O)o2)cc1Cl
InChIInChI=1S/C17H11ClFNO4/c1-23-14-5-3-11(8-13(14)18)20-16(21)15-7-9-6-10(19)2-4-12(9)17(22)24-15/h2-8H,1H3,(H,20,21)
InChIKeyQBIKUOZRBCKPPP-UHFFFAOYSA-N
XLogP3.85
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.73
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-5-yl)-6-fluoro-1-oxoisochromene-3-carboxamide
CID 172905470
7-bromo-N-(3-chloro-4-methoxyphenyl)-4-oxochromene-2-carboxamide
CID 35180956
N-(3-chloro-4-methoxyphenyl)-4-fluoro-2-iodobenzamide
CID 39709925
5-amino-N-(3-chloro-4-methoxyphenyl)furan-2-carboxamide
CID 82344272
methyl 2-[(6-fluoro-1-oxoisochromene-3-carbonyl)amino]thiophene-3-carboxylate
CID 172904938
N-(3-chloro-4-methoxyphenyl)-2-(4-fluoroanilino)-6-methylpyrimidine-4-carboxamide
CID 109336845
N-(3-chloro-4-methoxyphenyl)-5-[(4-fluorophenyl)methylamino]pyridine-2-carboxamide
CID 109189780
N-(3-chloro-4-methoxyphenyl)-4-ethylbenzamide
CID 2540642
N-(3-acetylphenyl)-7-fluoro-1-oxoisochromene-3-carboxamide
CID 172905217
N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-1-benzofuran-2-carboxamide
CID 1342731
5-amino-N-(3-chloro-4-methoxyphenyl)-1-(4-fluorophenyl)triazole-4-carboxamide
CID 17015793
6-methoxy-N-[2-methoxy-5-(trifluoromethyl)phenyl]-1-oxoisochromene-3-carboxamide
CID 175652128

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-6-fluoro-1-oxoisochromene-3-carboxamide?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-6-fluoro-1-oxoisochromene-3-carboxamide (CID 172905498) is N-(3-chloro-4-methoxyphenyl)-6-fluoro-1-oxoisochromene-3-carboxamide.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-6-fluoro-1-oxoisochromene-3-carboxamide?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-6-fluoro-1-oxoisochromene-3-carboxamide is COc1ccc(NC(=O)c2cc3cc(F)ccc3c(=O)o2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-6-fluoro-1-oxoisochromene-3-carboxamide?
The InChIKey is QBIKUOZRBCKPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClFNO4/c1-23-14-5-3-11(8-13(14)18)20-16(21)15-7-9-6-10(19)2-4-12(9)17(22)24-15/h2-8H,1H3,(H,20,21).
What are the key properties of N-(3-chloro-4-methoxyphenyl)-6-fluoro-1-oxoisochromene-3-carboxamide?
N-(3-chloro-4-methoxyphenyl)-6-fluoro-1-oxoisochromene-3-carboxamide has a molecular weight of 347.73 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)-6-fluoro-1-oxoisochromene-3-carboxamide is sourced from PubChem (CID 172905498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).