methyl 2-[(6-fluoro-1-oxo-3,4-dihydroisochromene-3-carbonyl)amino]benzoate

C18H14FNO5 — CID 4904004

IUPACmethyl 2-[(6-fluoro-1-oxo-3,4-dihydroisochromene-3-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C1Cc2cc(F)ccc2C(=O)O1
InChIInChI=1S/C18H14FNO5/c1-24-17(22)13-4-2-3-5-14(13)20-16(21)15-9-10-8-11(19)6-7-12(10)18(23)25-15/h2-8,15H,9H2,1H3,(H,20,21)
InChIKeyMUVCCAIRMDWADU-UHFFFAOYSA-N
MW343.31 g/mol
LogP2.33
Rot. Bonds3

About methyl 2-[(6-fluoro-1-oxo-3,4-dihydroisochromene-3-carbonyl)amino]benzoate

methyl 2-[(6-fluoro-1-oxo-3,4-dihydroisochromene-3-carbonyl)amino]benzoate (PubChem CID 4904004) has the molecular formula C18H14FNO5 and a molecular weight of 343.31 g/mol. Its IUPAC name is methyl 2-[(6-fluoro-1-oxo-3,4-dihydroisochromene-3-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(6-fluoro-1-oxo-3,4-dihydroisochromene-3-carbonyl)amino]benzoate
PubChem CID4904004
Molecular FormulaC18H14FNO5
Molecular Weight343.31 g/mol
Exact Mass343.09
IUPAC Namemethyl 2-[(6-fluoro-1-oxo-3,4-dihydroisochromene-3-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C1Cc2cc(F)ccc2C(=O)O1
InChIInChI=1S/C18H14FNO5/c1-24-17(22)13-4-2-3-5-14(13)20-16(21)15-9-10-8-11(19)6-7-12(10)18(23)25-15/h2-8,15H,9H2,1H3,(H,20,21)
InChIKeyMUVCCAIRMDWADU-UHFFFAOYSA-N
XLogP2.33
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.31
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

dimethyl 2-[[(3R)-6-chloro-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]benzene-1,4-dicarboxylate
CID 41092225
(3S)-N-(2-methoxyphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 753364
2-[[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]benzoic acid
CID 2146567
N-(2-fluorophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4901890
N-(2-ethoxyphenyl)-1-oxo-6-propan-2-yl-3,4-dihydroisochromene-3-carboxamide
CID 4912041
6-fluoro-1-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisochromene-3-carboxamide
CID 4905050
methyl 5-(2,3-dihydro-1-benzofuran-2-carbonylamino)-2,4-difluorobenzoate
CID 24659375
methyl 2-[[(3S)-3-(4-methylphenyl)-1-oxo-3,4-dihydroisochromene-6-carbonyl]amino]benzoate
CID 42100283
methyl 2-[[3-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]benzoate
CID 135655129
N-(2-tert-butylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 43024444
1-oxo-N-[2-(trifluoromethyl)phenyl]-3,4-dihydroisochromene-3-carboxamide
CID 5111630
methyl 3-[(7-fluoro-1-oxo-3,4-dihydroisochromene-3-carbonyl)amino]-4-(4-methylphenyl)thiophene-2-carboxylate
CID 154807536

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(6-fluoro-1-oxo-3,4-dihydroisochromene-3-carbonyl)amino]benzoate?
The IUPAC name of methyl 2-[(6-fluoro-1-oxo-3,4-dihydroisochromene-3-carbonyl)amino]benzoate (CID 4904004) is methyl 2-[(6-fluoro-1-oxo-3,4-dihydroisochromene-3-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 2-[(6-fluoro-1-oxo-3,4-dihydroisochromene-3-carbonyl)amino]benzoate?
The canonical SMILES for methyl 2-[(6-fluoro-1-oxo-3,4-dihydroisochromene-3-carbonyl)amino]benzoate is COC(=O)c1ccccc1NC(=O)C1Cc2cc(F)ccc2C(=O)O1.
What is the InChIKey of methyl 2-[(6-fluoro-1-oxo-3,4-dihydroisochromene-3-carbonyl)amino]benzoate?
The InChIKey is MUVCCAIRMDWADU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FNO5/c1-24-17(22)13-4-2-3-5-14(13)20-16(21)15-9-10-8-11(19)6-7-12(10)18(23)25-15/h2-8,15H,9H2,1H3,(H,20,21).
What are the key properties of methyl 2-[(6-fluoro-1-oxo-3,4-dihydroisochromene-3-carbonyl)amino]benzoate?
methyl 2-[(6-fluoro-1-oxo-3,4-dihydroisochromene-3-carbonyl)amino]benzoate has a molecular weight of 343.31 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(6-fluoro-1-oxo-3,4-dihydroisochromene-3-carbonyl)amino]benzoate is sourced from PubChem (CID 4904004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).