ethyl (4R)-2-amino-4-(3,4-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate

C18H17Cl2NO4 — CID 1045965

IUPACethyl (4R)-2-amino-4-(3,4-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
SMILESCCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H17Cl2NO4/c1-2-24-18(23)16-14(9-6-7-10(19)11(20)8-9)15-12(22)4-3-5-13(15)25-17(16)21/h6-8,14H,2-5,21H2,1H3/t14-/m1/s1
InChIKeyGPFPABFAUMUONF-CQSZACIVSA-N
MW382.24 g/mol
LogP3.85
Rot. Bonds3

About ethyl (4R)-2-amino-4-(3,4-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate

ethyl (4R)-2-amino-4-(3,4-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate (PubChem CID 1045965) has the molecular formula C18H17Cl2NO4 and a molecular weight of 382.24 g/mol. Its IUPAC name is ethyl (4R)-2-amino-4-(3,4-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-2-amino-4-(3,4-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
PubChem CID1045965
Molecular FormulaC18H17Cl2NO4
Molecular Weight382.24 g/mol
Exact Mass381.05
IUPAC Nameethyl (4R)-2-amino-4-(3,4-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
SMILESCCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H17Cl2NO4/c1-2-24-18(23)16-14(9-6-7-10(19)11(20)8-9)15-12(22)4-3-5-13(15)25-17(16)21/h6-8,14H,2-5,21H2,1H3/t14-/m1/s1
InChIKeyGPFPABFAUMUONF-CQSZACIVSA-N
XLogP3.85
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.24
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (4R)-2-amino-4-(3-chlorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 749395
ethyl (4S)-2-amino-4-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 6943950
ethyl (4S)-2-amino-4-(2-chlorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 6943951
ethyl (4S)-2-amino-4-(2-chloro-6-fluorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 980883
ethyl 2-amino-4-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 3596794
ethyl (4R)-2-amino-4-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 6547413
ethyl (4S)-2-amino-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 789837
ethyl (4R)-2-amino-4-(3-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 6541467
ethyl 2-amino-4-(2,6-difluorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 42647808
ethyl 2-amino-4-(5-bromothiophen-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 3652210
ethyl (4S)-2-amino-4-(2,4-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 1019693
ethyl (4S)-2-amino-4-(2,5-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 985592

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-2-amino-4-(3,4-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate?
The IUPAC name of ethyl (4R)-2-amino-4-(3,4-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate (CID 1045965) is ethyl (4R)-2-amino-4-(3,4-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate.
What is the SMILES notation for ethyl (4R)-2-amino-4-(3,4-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate?
The canonical SMILES for ethyl (4R)-2-amino-4-(3,4-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate is CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of ethyl (4R)-2-amino-4-(3,4-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate?
The InChIKey is GPFPABFAUMUONF-CQSZACIVSA-N. The full InChI is InChI=1S/C18H17Cl2NO4/c1-2-24-18(23)16-14(9-6-7-10(19)11(20)8-9)15-12(22)4-3-5-13(15)25-17(16)21/h6-8,14H,2-5,21H2,1H3/t14-/m1/s1.
What are the key properties of ethyl (4R)-2-amino-4-(3,4-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate?
ethyl (4R)-2-amino-4-(3,4-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate has a molecular weight of 382.24 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-2-amino-4-(3,4-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate is sourced from PubChem (CID 1045965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).