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

C21H23NO6 — CID 2942685

IUPACmethyl 2-amino-4-(4-methoxycarbonylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
SMILESCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1ccc(C(=O)OC)cc1
InChIInChI=1S/C21H23NO6/c1-21(2)9-13(23)16-14(10-21)28-18(22)17(20(25)27-4)15(16)11-5-7-12(8-6-11)19(24)26-3/h5-8,15H,9-10,22H2,1-4H3
InChIKeyZVZYCHCIHWJSHI-UHFFFAOYSA-N
MW385.42 g/mol
LogP2.57
Rot. Bonds3

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

methyl 2-amino-4-(4-methoxycarbonylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate (PubChem CID 2942685) has the molecular formula C21H23NO6 and a molecular weight of 385.42 g/mol. Its IUPAC name is methyl 2-amino-4-(4-methoxycarbonylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-4-(4-methoxycarbonylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
PubChem CID2942685
Molecular FormulaC21H23NO6
Molecular Weight385.42 g/mol
Exact Mass385.15
IUPAC Namemethyl 2-amino-4-(4-methoxycarbonylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
SMILESCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1ccc(C(=O)OC)cc1
InChIInChI=1S/C21H23NO6/c1-21(2)9-13(23)16-14(10-21)28-18(22)17(20(25)27-4)15(16)11-5-7-12(8-6-11)19(24)26-3/h5-8,15H,9-10,22H2,1-4H3
InChIKeyZVZYCHCIHWJSHI-UHFFFAOYSA-N
XLogP2.57
TPSA104.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-(4-methoxycarbonylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate?
The IUPAC name of methyl 2-amino-4-(4-methoxycarbonylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate (CID 2942685) is methyl 2-amino-4-(4-methoxycarbonylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate.
What is the SMILES notation for methyl 2-amino-4-(4-methoxycarbonylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate?
The canonical SMILES for methyl 2-amino-4-(4-methoxycarbonylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate is COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 2-amino-4-(4-methoxycarbonylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate?
The InChIKey is ZVZYCHCIHWJSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO6/c1-21(2)9-13(23)16-14(10-21)28-18(22)17(20(25)27-4)15(16)11-5-7-12(8-6-11)19(24)26-3/h5-8,15H,9-10,22H2,1-4H3.
What are the key properties of methyl 2-amino-4-(4-methoxycarbonylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate?
methyl 2-amino-4-(4-methoxycarbonylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate has a molecular weight of 385.42 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-(4-methoxycarbonylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate is sourced from PubChem (CID 2942685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).