7-[(2-fluorophenyl)methyl-methylamino]-2-oxochromene-3-carboxylic acid

C18H14FNO4 — CID 121295069

IUPAC7-[(2-fluorophenyl)methyl-methylamino]-2-oxochromene-3-carboxylic acid
SMILESCN(Cc1ccccc1F)c1ccc2cc(C(=O)O)c(=O)oc2c1
InChIInChI=1S/C18H14FNO4/c1-20(10-12-4-2-3-5-15(12)19)13-7-6-11-8-14(17(21)22)18(23)24-16(11)9-13/h2-9H,10H2,1H3,(H,21,22)
InChIKeyCZYJGOGTIXKRHR-UHFFFAOYSA-N
MW327.31 g/mol
LogP3.27
Rot. Bonds4

About 7-[(2-fluorophenyl)methyl-methylamino]-2-oxochromene-3-carboxylic acid

7-[(2-fluorophenyl)methyl-methylamino]-2-oxochromene-3-carboxylic acid (PubChem CID 121295069) has the molecular formula C18H14FNO4 and a molecular weight of 327.31 g/mol. Its IUPAC name is 7-[(2-fluorophenyl)methyl-methylamino]-2-oxochromene-3-carboxylic acid.

Molecular Properties

Compound Name7-[(2-fluorophenyl)methyl-methylamino]-2-oxochromene-3-carboxylic acid
PubChem CID121295069
Molecular FormulaC18H14FNO4
Molecular Weight327.31 g/mol
Exact Mass327.09
IUPAC Name7-[(2-fluorophenyl)methyl-methylamino]-2-oxochromene-3-carboxylic acid
SMILESCN(Cc1ccccc1F)c1ccc2cc(C(=O)O)c(=O)oc2c1
InChIInChI=1S/C18H14FNO4/c1-20(10-12-4-2-3-5-15(12)19)13-7-6-11-8-14(17(21)22)18(23)24-16(11)9-13/h2-9H,10H2,1H3,(H,21,22)
InChIKeyCZYJGOGTIXKRHR-UHFFFAOYSA-N
XLogP3.27
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-[methyl(naphthalen-1-ylmethyl)amino]-2-oxochromene-3-carboxylic acid
CID 121295088
7-[methyl(naphthalen-2-ylmethyl)amino]-2-oxochromene-3-carboxylic acid
CID 121297944
7-[1H-benzimidazol-4-ylmethyl(methyl)amino]-2-oxochromene-3-carboxylic acid
CID 121295118
7-(diethylamino)-2-oxochromene-3-carboxylic acid
CID 87060588
2-amino-5-[(2-fluorophenyl)methyl-methylamino]benzoic acid
CID 61413060
4-[(2-fluorophenyl)methyl-methylamino]benzoic acid
CID 39359993
7-[benzyl(methyl)amino]-2-oxochromene-3-carboximidamide
CID 122177614
3-acetyl-7-[2-fluoroethyl(methyl)amino]chromen-2-one
CID 86046729
7-(dimethylamino)-2-oxochromene-3-carbonyl fluoride
CID 14729871
2-oxochromene-3-carboxylic acid
CID 161011590
N-[(2-fluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-2-oxochromene-3-carboxamide
CID 1433119
6-chloro-2-[(2-fluorophenyl)methyl-methylamino]pyridine-3-carboxylic acid
CID 63379855

Frequently Asked Questions

What is the IUPAC name of 7-[(2-fluorophenyl)methyl-methylamino]-2-oxochromene-3-carboxylic acid?
The IUPAC name of 7-[(2-fluorophenyl)methyl-methylamino]-2-oxochromene-3-carboxylic acid (CID 121295069) is 7-[(2-fluorophenyl)methyl-methylamino]-2-oxochromene-3-carboxylic acid.
What is the SMILES notation for 7-[(2-fluorophenyl)methyl-methylamino]-2-oxochromene-3-carboxylic acid?
The canonical SMILES for 7-[(2-fluorophenyl)methyl-methylamino]-2-oxochromene-3-carboxylic acid is CN(Cc1ccccc1F)c1ccc2cc(C(=O)O)c(=O)oc2c1.
What is the InChIKey of 7-[(2-fluorophenyl)methyl-methylamino]-2-oxochromene-3-carboxylic acid?
The InChIKey is CZYJGOGTIXKRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FNO4/c1-20(10-12-4-2-3-5-15(12)19)13-7-6-11-8-14(17(21)22)18(23)24-16(11)9-13/h2-9H,10H2,1H3,(H,21,22).
What are the key properties of 7-[(2-fluorophenyl)methyl-methylamino]-2-oxochromene-3-carboxylic acid?
7-[(2-fluorophenyl)methyl-methylamino]-2-oxochromene-3-carboxylic acid has a molecular weight of 327.31 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-fluorophenyl)methyl-methylamino]-2-oxochromene-3-carboxylic acid is sourced from PubChem (CID 121295069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).