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

C18H18ClNO4 — CID 2767701

IUPACethyl 2-amino-4-(2-chlorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
SMILESCCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)C1c1ccccc1Cl
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
InChIKeyKNTWGJYREMHVJQ-UHFFFAOYSA-N
MW347.80 g/mol
LogP3.19
Rot. Bonds3

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

ethyl 2-amino-4-(2-chlorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate (PubChem CID 2767701) has the molecular formula C18H18ClNO4 and a molecular weight of 347.80 g/mol. Its IUPAC name is ethyl 2-amino-4-(2-chlorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-4-(2-chlorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
PubChem CID2767701
Molecular FormulaC18H18ClNO4
Molecular Weight347.80 g/mol
Exact Mass347.09
IUPAC Nameethyl 2-amino-4-(2-chlorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
SMILESCCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)C1c1ccccc1Cl
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
InChIKeyKNTWGJYREMHVJQ-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-(2-chlorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate?
The IUPAC name of ethyl 2-amino-4-(2-chlorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate (CID 2767701) is ethyl 2-amino-4-(2-chlorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-4-(2-chlorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate?
The canonical SMILES for ethyl 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)C1c1ccccc1Cl.
What is the InChIKey of ethyl 2-amino-4-(2-chlorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate?
The InChIKey is KNTWGJYREMHVJQ-UHFFFAOYSA-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.
What are the key properties of ethyl 2-amino-4-(2-chlorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate?
ethyl 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 2-amino-4-(2-chlorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate is sourced from PubChem (CID 2767701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).