ethyl 3-(3,4-dihydro-2H-chromen-3-yl)-2,2-difluoro-3-oxopropanoate

C14H14F2O4 — CID 65403837

IUPACethyl 3-(3,4-dihydro-2H-chromen-3-yl)-2,2-difluoro-3-oxopropanoate
SMILESCCOC(=O)C(F)(F)C(=O)C1COc2ccccc2C1
InChIInChI=1S/C14H14F2O4/c1-2-19-13(18)14(15,16)12(17)10-7-9-5-3-4-6-11(9)20-8-10/h3-6,10H,2,7-8H2,1H3
InChIKeyHZKXHPRZQHSFKB-UHFFFAOYSA-N
MW284.26 g/mol
LogP2.01
Rot. Bonds4

About ethyl 3-(3,4-dihydro-2H-chromen-3-yl)-2,2-difluoro-3-oxopropanoate

ethyl 3-(3,4-dihydro-2H-chromen-3-yl)-2,2-difluoro-3-oxopropanoate (PubChem CID 65403837) has the molecular formula C14H14F2O4 and a molecular weight of 284.26 g/mol. Its IUPAC name is ethyl 3-(3,4-dihydro-2H-chromen-3-yl)-2,2-difluoro-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(3,4-dihydro-2H-chromen-3-yl)-2,2-difluoro-3-oxopropanoate
PubChem CID65403837
Molecular FormulaC14H14F2O4
Molecular Weight284.26 g/mol
Exact Mass284.09
IUPAC Nameethyl 3-(3,4-dihydro-2H-chromen-3-yl)-2,2-difluoro-3-oxopropanoate
SMILESCCOC(=O)C(F)(F)C(=O)C1COc2ccccc2C1
InChIInChI=1S/C14H14F2O4/c1-2-19-13(18)14(15,16)12(17)10-7-9-5-3-4-6-11(9)20-8-10/h3-6,10H,2,7-8H2,1H3
InChIKeyHZKXHPRZQHSFKB-UHFFFAOYSA-N
XLogP2.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.26
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

propyl 3,4-dihydro-2H-chromene-3-carboxylate
CID 60731106
(3S)-3,4-dihydro-2H-chromene-3-carboxamide
CID 51885464
(4-ethoxycarbonylphenyl) (3R)-3,4-dihydro-2H-chromene-3-carboxylate
CID 9455774
ethyl 3-(2,3-dihydro-1-benzofuran-2-yl)-2,2-difluoropropanoate
CID 132821328
N-ethyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 42891679
(3R)-N-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromene-3-carboxamide
CID 97072881
3,4-dihydro-2H-chromene-3-carboxylic acid
CID 162072408
ethyl 2-[[(3R)-3,4-dihydro-2H-chromene-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 40840537
ethyl 3-(3,4-dihydro-2H-chromene-3-carbonylamino)benzoate
CID 134041128
(3S)-N-[(4-ethoxyphenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 92713220
ethyl 2-[[(3R)-3,4-dihydro-2H-chromene-3-carbonyl]amino]-5-methyl-1,3-oxazole-4-carboxylate
CID 124623423
ethyl 2-[[(3S)-3,4-dihydro-2H-chromene-3-carbonyl]amino]-5-methyl-1,3-oxazole-4-carboxylate
CID 124623424

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3,4-dihydro-2H-chromen-3-yl)-2,2-difluoro-3-oxopropanoate?
The IUPAC name of ethyl 3-(3,4-dihydro-2H-chromen-3-yl)-2,2-difluoro-3-oxopropanoate (CID 65403837) is ethyl 3-(3,4-dihydro-2H-chromen-3-yl)-2,2-difluoro-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(3,4-dihydro-2H-chromen-3-yl)-2,2-difluoro-3-oxopropanoate?
The canonical SMILES for ethyl 3-(3,4-dihydro-2H-chromen-3-yl)-2,2-difluoro-3-oxopropanoate is CCOC(=O)C(F)(F)C(=O)C1COc2ccccc2C1.
What is the InChIKey of ethyl 3-(3,4-dihydro-2H-chromen-3-yl)-2,2-difluoro-3-oxopropanoate?
The InChIKey is HZKXHPRZQHSFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2O4/c1-2-19-13(18)14(15,16)12(17)10-7-9-5-3-4-6-11(9)20-8-10/h3-6,10H,2,7-8H2,1H3.
What are the key properties of ethyl 3-(3,4-dihydro-2H-chromen-3-yl)-2,2-difluoro-3-oxopropanoate?
ethyl 3-(3,4-dihydro-2H-chromen-3-yl)-2,2-difluoro-3-oxopropanoate has a molecular weight of 284.26 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3,4-dihydro-2H-chromen-3-yl)-2,2-difluoro-3-oxopropanoate is sourced from PubChem (CID 65403837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).