methyl 3-[(2R,4R)-4-amino-7-(difluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]benzoate

C18H17F2NO4 — CID 121301449

IUPACmethyl 3-[(2R,4R)-4-amino-7-(difluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]benzoate
SMILESCOC(=O)c1cccc([C@H]2C[C@@H](N)c3ccc(OC(F)F)cc3O2)c1
InChIInChI=1S/C18H17F2NO4/c1-23-17(22)11-4-2-3-10(7-11)15-9-14(21)13-6-5-12(24-18(19)20)8-16(13)25-15/h2-8,14-15,18H,9,21H2,1H3/t14-,15-/m1/s1
InChIKeyLNCGNPOZEWNJHJ-HUUCEWRRSA-N
MW349.33 g/mol
LogP3.60
Rot. Bonds4

About methyl 3-[(2R,4R)-4-amino-7-(difluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]benzoate

methyl 3-[(2R,4R)-4-amino-7-(difluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]benzoate (PubChem CID 121301449) has the molecular formula C18H17F2NO4 and a molecular weight of 349.33 g/mol. Its IUPAC name is methyl 3-[(2R,4R)-4-amino-7-(difluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(2R,4R)-4-amino-7-(difluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]benzoate
PubChem CID121301449
Molecular FormulaC18H17F2NO4
Molecular Weight349.33 g/mol
Exact Mass349.11
IUPAC Namemethyl 3-[(2R,4R)-4-amino-7-(difluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]benzoate
SMILESCOC(=O)c1cccc([C@H]2C[C@@H](N)c3ccc(OC(F)F)cc3O2)c1
InChIInChI=1S/C18H17F2NO4/c1-23-17(22)11-4-2-3-10(7-11)15-9-14(21)13-6-5-12(24-18(19)20)8-16(13)25-15/h2-8,14-15,18H,9,21H2,1H3/t14-,15-/m1/s1
InChIKeyLNCGNPOZEWNJHJ-HUUCEWRRSA-N
XLogP3.60
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.33
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[(2R,4R)-4-amino-7-(difluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]benzoate with MolForge

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Related Compounds

(4R)-2-(3,4-difluorophenyl)-7-methoxy-3,4-dihydro-2H-chromen-4-amine
CID 104944865
(4R)-2-(4-fluorophenyl)-7-methoxy-3,4-dihydro-2H-chromen-4-amine
CID 104944806
methyl 3-(2,3-dihydro-1,4-benzodioxin-3-yl)benzoate
CID 167596857
4-(4-amino-7-methoxy-3,4-dihydro-2H-chromen-2-yl)phenol
CID 114708803
(4R)-2-(3-bromo-4-fluorophenyl)-7-methoxy-3,4-dihydro-2H-chromen-4-amine
CID 104944739
methyl 3-[(2R,4R)-4-[[3-(1,3-benzodioxol-5-yl)-2,2-difluorocyclopropanecarbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoate
CID 121345222
(4R)-2-(3-chloro-5-fluorophenyl)-7-methoxy-3,4-dihydro-2H-chromen-4-amine
CID 104944855
methyl 3-(7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl)benzoate
CID 121301307
(4S)-2-(4-bromophenyl)-7-methoxy-3,4-dihydro-2H-chromen-4-amine
CID 104944586
(4R)-7-fluoro-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromen-4-amine
CID 104947898
6-(difluoromethoxy)-2,3-dihydro-1-benzofuran-3-amine
CID 63097077
methyl 3-[(2R,4R)-7-methoxy-4-[[(1S)-5-(methoxymethyl)-2,3-dihydro-1H-indene-1-carbonyl]amino]-3,4-dihydro-2H-chromen-2-yl]benzoate
CID 135368723

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2R,4R)-4-amino-7-(difluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]benzoate?
The IUPAC name of methyl 3-[(2R,4R)-4-amino-7-(difluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]benzoate (CID 121301449) is methyl 3-[(2R,4R)-4-amino-7-(difluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]benzoate.
What is the SMILES notation for methyl 3-[(2R,4R)-4-amino-7-(difluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]benzoate?
The canonical SMILES for methyl 3-[(2R,4R)-4-amino-7-(difluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]benzoate is COC(=O)c1cccc([C@H]2C[C@@H](N)c3ccc(OC(F)F)cc3O2)c1.
What is the InChIKey of methyl 3-[(2R,4R)-4-amino-7-(difluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]benzoate?
The InChIKey is LNCGNPOZEWNJHJ-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H17F2NO4/c1-23-17(22)11-4-2-3-10(7-11)15-9-14(21)13-6-5-12(24-18(19)20)8-16(13)25-15/h2-8,14-15,18H,9,21H2,1H3/t14-,15-/m1/s1.
What are the key properties of methyl 3-[(2R,4R)-4-amino-7-(difluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]benzoate?
methyl 3-[(2R,4R)-4-amino-7-(difluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]benzoate has a molecular weight of 349.33 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2R,4R)-4-amino-7-(difluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]benzoate is sourced from PubChem (CID 121301449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).