2-methoxyethyl 2-amino-4-(2-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate

C21H24FNO5 — CID 3748852

IUPAC2-methoxyethyl 2-amino-4-(2-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
SMILESCOCCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1ccccc1F
InChIInChI=1S/C21H24FNO5/c1-21(2)10-14(24)17-15(11-21)28-19(23)18(20(25)27-9-8-26-3)16(17)12-6-4-5-7-13(12)22/h4-7,16H,8-11,23H2,1-3H3
InChIKeyNRUBAABRMWAGDC-UHFFFAOYSA-N
MW389.42 g/mol
LogP2.94
Rot. Bonds5

About 2-methoxyethyl 2-amino-4-(2-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate

2-methoxyethyl 2-amino-4-(2-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate (PubChem CID 3748852) has the molecular formula C21H24FNO5 and a molecular weight of 389.42 g/mol. Its IUPAC name is 2-methoxyethyl 2-amino-4-(2-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 2-amino-4-(2-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
PubChem CID3748852
Molecular FormulaC21H24FNO5
Molecular Weight389.42 g/mol
Exact Mass389.16
IUPAC Name2-methoxyethyl 2-amino-4-(2-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
SMILESCOCCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1ccccc1F
InChIInChI=1S/C21H24FNO5/c1-21(2)10-14(24)17-15(11-21)28-19(23)18(20(25)27-9-8-26-3)16(17)12-6-4-5-7-13(12)22/h4-7,16H,8-11,23H2,1-3H3
InChIKeyNRUBAABRMWAGDC-UHFFFAOYSA-N
XLogP2.94
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl (4S)-2-amino-4-(2-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 1005905
2-methoxyethyl 2-amino-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 3156353
2-methoxyethyl 2-amino-4-(4-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 3728052
ethyl (4S)-2-amino-4-(2,6-difluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 51688513
ethyl (4R)-2-amino-4-(2-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 2297819
ethyl (4S)-2-amino-4-(2-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 6958405
propan-2-yl (4R)-2-amino-4-(2,4-difluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 1004652
ethyl 2-amino-4-(2,3-dimethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 3999846
methyl (4R)-2-amino-7,7-dimethyl-4-(2-nitrophenyl)-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 1421453
methyl 2-amino-7,7-dimethyl-4-(2-nitrophenyl)-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 3723457
methyl (4R)-2-amino-4-[2-[(4-chlorophenyl)methoxy]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 40803460
ethyl 2-amino-4-[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 3587440

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 2-amino-4-(2-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate?
The IUPAC name of 2-methoxyethyl 2-amino-4-(2-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate (CID 3748852) is 2-methoxyethyl 2-amino-4-(2-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate.
What is the SMILES notation for 2-methoxyethyl 2-amino-4-(2-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate?
The canonical SMILES for 2-methoxyethyl 2-amino-4-(2-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate is COCCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1ccccc1F.
What is the InChIKey of 2-methoxyethyl 2-amino-4-(2-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate?
The InChIKey is NRUBAABRMWAGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FNO5/c1-21(2)10-14(24)17-15(11-21)28-19(23)18(20(25)27-9-8-26-3)16(17)12-6-4-5-7-13(12)22/h4-7,16H,8-11,23H2,1-3H3.
What are the key properties of 2-methoxyethyl 2-amino-4-(2-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate?
2-methoxyethyl 2-amino-4-(2-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate has a molecular weight of 389.42 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 2-amino-4-(2-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate is sourced from PubChem (CID 3748852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).