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

C18H18ClNO4 — CID 6943951

IUPACethyl (4S)-2-amino-4-(2-chlorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
SMILESCCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccccc1Cl
InChIInChI=1S/C18H18ClNO4/c1-2-23-18(22)16-14(10-6-3-4-7-11(10)19)15-12(21)8-5-9-13(15)24-17(16)20/h3-4,6-7,14H,2,5,8-9,20H2,1H3/t14-/m0/s1
InChIKeyKNTWGJYREMHVJQ-AWEZNQCLSA-N
MW347.80 g/mol
LogP3.19
Rot. Bonds3

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

ethyl (4S)-2-amino-4-(2-chlorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate (PubChem CID 6943951) has the molecular formula C18H18ClNO4 and a molecular weight of 347.80 g/mol. Its IUPAC name is ethyl (4S)-2-amino-4-(2-chlorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-2-amino-4-(2-chlorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
PubChem CID6943951
Molecular FormulaC18H18ClNO4
Molecular Weight347.80 g/mol
Exact Mass347.09
IUPAC Nameethyl (4S)-2-amino-4-(2-chlorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
SMILESCCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccccc1Cl
InChIInChI=1S/C18H18ClNO4/c1-2-23-18(22)16-14(10-6-3-4-7-11(10)19)15-12(21)8-5-9-13(15)24-17(16)20/h3-4,6-7,14H,2,5,8-9,20H2,1H3/t14-/m0/s1
InChIKeyKNTWGJYREMHVJQ-AWEZNQCLSA-N
XLogP3.19
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (4S)-2-amino-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 789837
ethyl (4S)-2-amino-4-(2-chloro-6-fluorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 980883
ethyl (4S)-2-amino-4-(2-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 6958405
ethyl (4R)-2-amino-4-(3,4-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 1045965
ethyl (4R)-2-amino-4-(3-chlorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 749395
ethyl 2-amino-4-(2,6-difluorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 42647808
ethyl (4R)-2-amino-4-(3-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 6541467
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
ethyl (4S)-2-amino-4-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 6943950
methyl (4R)-2-amino-4-(2-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 947403
ethyl 2-amino-4-(5-bromothiophen-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 3652210

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-2-amino-4-(2-chlorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate?
The IUPAC name of ethyl (4S)-2-amino-4-(2-chlorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate (CID 6943951) is ethyl (4S)-2-amino-4-(2-chlorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate.
What is the SMILES notation for ethyl (4S)-2-amino-4-(2-chlorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate?
The canonical SMILES for ethyl (4S)-2-amino-4-(2-chlorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate is CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccccc1Cl.
What is the InChIKey of ethyl (4S)-2-amino-4-(2-chlorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate?
The InChIKey is KNTWGJYREMHVJQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H18ClNO4/c1-2-23-18(22)16-14(10-6-3-4-7-11(10)19)15-12(21)8-5-9-13(15)24-17(16)20/h3-4,6-7,14H,2,5,8-9,20H2,1H3/t14-/m0/s1.
What are the key properties of ethyl (4S)-2-amino-4-(2-chlorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate?
ethyl (4S)-2-amino-4-(2-chlorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate has a molecular weight of 347.80 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-2-amino-4-(2-chlorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate is sourced from PubChem (CID 6943951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).