(4R)-2-amino-4-(3,4-diethoxy-5-iodophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile

C20H21IN2O4 — CID 126144852

IUPAC(4R)-2-amino-4-(3,4-diethoxy-5-iodophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESCCOc1cc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc(I)c1OCC
InChIInChI=1S/C20H21IN2O4/c1-3-25-16-9-11(8-13(21)19(16)26-4-2)17-12(10-22)20(23)27-15-7-5-6-14(24)18(15)17/h8-9,17H,3-7,23H2,1-2H3/t17-/m1/s1
InChIKeyDSRRRFADKIFCAJ-QGZVFWFLSA-N
MW480.30 g/mol
LogP3.90
Rot. Bonds5

About (4R)-2-amino-4-(3,4-diethoxy-5-iodophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile

(4R)-2-amino-4-(3,4-diethoxy-5-iodophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (PubChem CID 126144852) has the molecular formula C20H21IN2O4 and a molecular weight of 480.30 g/mol. Its IUPAC name is (4R)-2-amino-4-(3,4-diethoxy-5-iodophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.

Molecular Properties

Compound Name(4R)-2-amino-4-(3,4-diethoxy-5-iodophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
PubChem CID126144852
Molecular FormulaC20H21IN2O4
Molecular Weight480.30 g/mol
Exact Mass480.05
IUPAC Name(4R)-2-amino-4-(3,4-diethoxy-5-iodophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESCCOc1cc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc(I)c1OCC
InChIInChI=1S/C20H21IN2O4/c1-3-25-16-9-11(8-13(21)19(16)26-4-2)17-12(10-22)20(23)27-15-7-5-6-14(24)18(15)17/h8-9,17H,3-7,23H2,1-2H3/t17-/m1/s1
InChIKeyDSRRRFADKIFCAJ-QGZVFWFLSA-N
XLogP3.90
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.30
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(4R)-2-amino-4-[4-[(2-cyanophenyl)methoxy]-3-ethoxy-5-iodophenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 126136086
(4R)-2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1316138
(4S)-2-amino-4-(3,4-diethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1002366
(4R)-2-amino-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 996247
(4R)-2-amino-4-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 126139001
(4R)-2-amino-4-(4-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 672996
(4R)-2-amino-4-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 126151717
(4S)-2-amino-4-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 126151719
methyl (4S)-2-amino-4-(4-ethoxy-3-iodo-5-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 126131687
2-amino-4-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 2942713
(4R)-2-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 672974
(4S)-2-amino-4-(2,4-diethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1002377

Frequently Asked Questions

What is the IUPAC name of (4R)-2-amino-4-(3,4-diethoxy-5-iodophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The IUPAC name of (4R)-2-amino-4-(3,4-diethoxy-5-iodophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (CID 126144852) is (4R)-2-amino-4-(3,4-diethoxy-5-iodophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.
What is the SMILES notation for (4R)-2-amino-4-(3,4-diethoxy-5-iodophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The canonical SMILES for (4R)-2-amino-4-(3,4-diethoxy-5-iodophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is CCOc1cc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc(I)c1OCC.
What is the InChIKey of (4R)-2-amino-4-(3,4-diethoxy-5-iodophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The InChIKey is DSRRRFADKIFCAJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H21IN2O4/c1-3-25-16-9-11(8-13(21)19(16)26-4-2)17-12(10-22)20(23)27-15-7-5-6-14(24)18(15)17/h8-9,17H,3-7,23H2,1-2H3/t17-/m1/s1.
What are the key properties of (4R)-2-amino-4-(3,4-diethoxy-5-iodophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
(4R)-2-amino-4-(3,4-diethoxy-5-iodophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile has a molecular weight of 480.30 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-amino-4-(3,4-diethoxy-5-iodophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is sourced from PubChem (CID 126144852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).