[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2,4-difluorobenzoate

C18H15F2NO4 — CID 46828809

IUPAC[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2,4-difluorobenzoate
SMILESO=C(COC(=O)c1ccc(F)cc1F)NC1CCOc2ccccc21
InChIInChI=1S/C18H15F2NO4/c19-11-5-6-12(14(20)9-11)18(23)25-10-17(22)21-15-7-8-24-16-4-2-1-3-13(15)16/h1-6,9,15H,7-8,10H2,(H,21,22)
InChIKeyNXWWBXIPSNWENX-UHFFFAOYSA-N
MW347.32 g/mol
LogP2.76
Rot. Bonds4

About [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2,4-difluorobenzoate

[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2,4-difluorobenzoate (PubChem CID 46828809) has the molecular formula C18H15F2NO4 and a molecular weight of 347.32 g/mol. Its IUPAC name is [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2,4-difluorobenzoate.

Molecular Properties

Compound Name[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2,4-difluorobenzoate
PubChem CID46828809
Molecular FormulaC18H15F2NO4
Molecular Weight347.32 g/mol
Exact Mass347.10
IUPAC Name[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2,4-difluorobenzoate
SMILESO=C(COC(=O)c1ccc(F)cc1F)NC1CCOc2ccccc21
InChIInChI=1S/C18H15F2NO4/c19-11-5-6-12(14(20)9-11)18(23)25-10-17(22)21-15-7-8-24-16-4-2-1-3-13(15)16/h1-6,9,15H,7-8,10H2,(H,21,22)
InChIKeyNXWWBXIPSNWENX-UHFFFAOYSA-N
XLogP2.76
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.32
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate
CID 46609348
[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-amino-3-chlorobenzoate
CID 24531312
[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 46828533
[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 5-(2-fluorophenyl)furan-2-carboxylate
CID 46609435
[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-(2,5-dimethylbenzoyl)benzoate
CID 46607391
[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-(thiophene-2-carbonyl)benzoate
CID 46608510
[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 3-acetamidobenzoate
CID 17397287
3-amino-N-(3,4-dihydro-2H-chromen-4-yl)propanamide;hydrochloride
CID 119268905
[2-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-2-oxoethyl] 3-[(4-fluorophenyl)sulfonylamino]-4-methylbenzoate
CID 39968423
[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 5-ethyl-4-methylthiophene-2-carboxylate
CID 46608033
[2-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 34430971
N-(3,4-dihydro-2H-chromen-4-yl)-4-(4-fluorophenyl)-4-oxobutanamide
CID 18164395

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2,4-difluorobenzoate?
The IUPAC name of [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2,4-difluorobenzoate (CID 46828809) is [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2,4-difluorobenzoate.
What is the SMILES notation for [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2,4-difluorobenzoate?
The canonical SMILES for [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2,4-difluorobenzoate is O=C(COC(=O)c1ccc(F)cc1F)NC1CCOc2ccccc21.
What is the InChIKey of [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2,4-difluorobenzoate?
The InChIKey is NXWWBXIPSNWENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2NO4/c19-11-5-6-12(14(20)9-11)18(23)25-10-17(22)21-15-7-8-24-16-4-2-1-3-13(15)16/h1-6,9,15H,7-8,10H2,(H,21,22).
What are the key properties of [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2,4-difluorobenzoate?
[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2,4-difluorobenzoate has a molecular weight of 347.32 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2,4-difluorobenzoate is sourced from PubChem (CID 46828809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).