methyl 4-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)benzoate

C18H16N2O4 — CID 2908040

IUPACmethyl 4-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)benzoate
SMILESCOC(=O)c1ccc(C2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc1
InChIInChI=1S/C18H16N2O4/c1-23-18(22)11-7-5-10(6-8-11)15-12(9-19)17(20)24-14-4-2-3-13(21)16(14)15/h5-8,15H,2-4,20H2,1H3
InChIKeyUNTMIGZGOAQTEC-UHFFFAOYSA-N
MW324.34 g/mol
LogP2.29
Rot. Bonds2

About methyl 4-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)benzoate

methyl 4-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)benzoate (PubChem CID 2908040) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is methyl 4-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)benzoate
PubChem CID2908040
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Namemethyl 4-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)benzoate
SMILESCOC(=O)c1ccc(C2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc1
InChIInChI=1S/C18H16N2O4/c1-23-18(22)11-7-5-10(6-8-11)15-12(9-19)17(20)24-14-4-2-3-13(21)16(14)15/h5-8,15H,2-4,20H2,1H3
InChIKeyUNTMIGZGOAQTEC-UHFFFAOYSA-N
XLogP2.29
TPSA102.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)benzoate with MolForge

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Related Compounds

methyl 4-[(4R)-2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl]benzoate
CID 672977
methyl (4R)-2-amino-4-(4-methoxycarbonylphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 126131302
N-[4-[(4S)-2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl]phenyl]acetamide
CID 786218
(4R)-2-amino-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 696021
2-amino-4-(4-bromophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 2838990
(4R)-2-amino-4-(4-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 672996
(4R)-2-amino-4-(4-butoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 7013357
(4R)-2-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 672974
(4R)-2-amino-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 996247
methyl 5-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)-1-methylpyrazole-4-carboxylate
CID 132776826
methyl (4R)-6-amino-5-cyano-4-(4-methoxycarbonylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 708912
methyl (4S)-2-amino-4-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 679293

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)benzoate?
The IUPAC name of methyl 4-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)benzoate (CID 2908040) is methyl 4-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)benzoate.
What is the SMILES notation for methyl 4-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)benzoate?
The canonical SMILES for methyl 4-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)benzoate is COC(=O)c1ccc(C2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc1.
What is the InChIKey of methyl 4-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)benzoate?
The InChIKey is UNTMIGZGOAQTEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4/c1-23-18(22)11-7-5-10(6-8-11)15-12(9-19)17(20)24-14-4-2-3-13(21)16(14)15/h5-8,15H,2-4,20H2,1H3.
What are the key properties of methyl 4-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)benzoate?
methyl 4-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)benzoate has a molecular weight of 324.34 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)benzoate is sourced from PubChem (CID 2908040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).