propan-2-yl (4R)-2-amino-4-(2,4-difluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate

C21H23F2NO4 — CID 1004652

IUPACpropan-2-yl (4R)-2-amino-4-(2,4-difluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
SMILESCC(C)OC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(F)cc1F
InChIInChI=1S/C21H23F2NO4/c1-10(2)27-20(26)18-16(12-6-5-11(22)7-13(12)23)17-14(25)8-21(3,4)9-15(17)28-19(18)24/h5-7,10,16H,8-9,24H2,1-4H3/t16-/m1/s1
InChIKeyHMCBHNXZUSRGCF-MRXNPFEDSA-N
MW391.41 g/mol
LogP3.84
Rot. Bonds3

About propan-2-yl (4R)-2-amino-4-(2,4-difluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate

propan-2-yl (4R)-2-amino-4-(2,4-difluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate (PubChem CID 1004652) has the molecular formula C21H23F2NO4 and a molecular weight of 391.41 g/mol. Its IUPAC name is propan-2-yl (4R)-2-amino-4-(2,4-difluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (4R)-2-amino-4-(2,4-difluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
PubChem CID1004652
Molecular FormulaC21H23F2NO4
Molecular Weight391.41 g/mol
Exact Mass391.16
IUPAC Namepropan-2-yl (4R)-2-amino-4-(2,4-difluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
SMILESCC(C)OC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(F)cc1F
InChIInChI=1S/C21H23F2NO4/c1-10(2)27-20(26)18-16(12-6-5-11(22)7-13(12)23)17-14(25)8-21(3,4)9-15(17)28-19(18)24/h5-7,10,16H,8-9,24H2,1-4H3/t16-/m1/s1
InChIKeyHMCBHNXZUSRGCF-MRXNPFEDSA-N
XLogP3.84
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze propan-2-yl (4R)-2-amino-4-(2,4-difluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
propan-2-yl (4S)-2-amino-4-(3,4-difluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 1004649
propan-2-yl (4S)-2-amino-4-(3-bromophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 139236239
propan-2-yl (4S)-2-amino-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 139236241
ethyl (4S)-2-amino-4-(2,6-difluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 51688513
2-methoxyethyl 2-amino-4-(2-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 3748852
2-methoxyethyl 2-amino-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 3156353
ethyl (4R)-2-amino-4-(2-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 2297819
ethyl 2-amino-4-[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 3587440
ethyl 2-amino-4-(2,3-dimethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 3999846
ethyl (4S)-2-amino-4-(2-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 6958405
methyl (4S)-2-amino-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 1010522

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (4R)-2-amino-4-(2,4-difluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate?
The IUPAC name of propan-2-yl (4R)-2-amino-4-(2,4-difluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate (CID 1004652) is propan-2-yl (4R)-2-amino-4-(2,4-difluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate.
What is the SMILES notation for propan-2-yl (4R)-2-amino-4-(2,4-difluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate?
The canonical SMILES for propan-2-yl (4R)-2-amino-4-(2,4-difluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate is CC(C)OC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(F)cc1F.
What is the InChIKey of propan-2-yl (4R)-2-amino-4-(2,4-difluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate?
The InChIKey is HMCBHNXZUSRGCF-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H23F2NO4/c1-10(2)27-20(26)18-16(12-6-5-11(22)7-13(12)23)17-14(25)8-21(3,4)9-15(17)28-19(18)24/h5-7,10,16H,8-9,24H2,1-4H3/t16-/m1/s1.
What are the key properties of propan-2-yl (4R)-2-amino-4-(2,4-difluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate?
propan-2-yl (4R)-2-amino-4-(2,4-difluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate has a molecular weight of 391.41 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (4R)-2-amino-4-(2,4-difluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate is sourced from PubChem (CID 1004652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).