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

C20H22ClNO4 — CID 2839161

IUPACethyl 2-amino-4-(4-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
SMILESCCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1ccc(Cl)cc1
InChIInChI=1S/C20H22ClNO4/c1-4-25-19(24)17-15(11-5-7-12(21)8-6-11)16-13(23)9-20(2,3)10-14(16)26-18(17)22/h5-8,15H,4,9-10,22H2,1-3H3
InChIKeyPEDLPMDMVMZDAK-UHFFFAOYSA-N
MW375.85 g/mol
LogP3.83
Rot. Bonds3

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

ethyl 2-amino-4-(4-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate (PubChem CID 2839161) has the molecular formula C20H22ClNO4 and a molecular weight of 375.85 g/mol. Its IUPAC name is ethyl 2-amino-4-(4-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-4-(4-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
PubChem CID2839161
Molecular FormulaC20H22ClNO4
Molecular Weight375.85 g/mol
Exact Mass375.12
IUPAC Nameethyl 2-amino-4-(4-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
SMILESCCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1ccc(Cl)cc1
InChIInChI=1S/C20H22ClNO4/c1-4-25-19(24)17-15(11-5-7-12(21)8-6-11)16-13(23)9-20(2,3)10-14(16)26-18(17)22/h5-8,15H,4,9-10,22H2,1-3H3
InChIKeyPEDLPMDMVMZDAK-UHFFFAOYSA-N
XLogP3.83
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.85
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-(4-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate?
The IUPAC name of ethyl 2-amino-4-(4-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate (CID 2839161) is ethyl 2-amino-4-(4-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-4-(4-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate?
The canonical SMILES for ethyl 2-amino-4-(4-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate is CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1ccc(Cl)cc1.
What is the InChIKey of ethyl 2-amino-4-(4-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate?
The InChIKey is PEDLPMDMVMZDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO4/c1-4-25-19(24)17-15(11-5-7-12(21)8-6-11)16-13(23)9-20(2,3)10-14(16)26-18(17)22/h5-8,15H,4,9-10,22H2,1-3H3.
What are the key properties of ethyl 2-amino-4-(4-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate?
ethyl 2-amino-4-(4-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate has a molecular weight of 375.85 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-(4-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate is sourced from PubChem (CID 2839161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).