(4R)-2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile

C25H23ClN2O4 — CID 1414733

IUPAC(4R)-2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESCCOc1cc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)ccc1OCc1ccccc1Cl
InChIInChI=1S/C25H23ClN2O4/c1-2-30-22-12-15(10-11-20(22)31-14-16-6-3-4-7-18(16)26)23-17(13-27)25(28)32-21-9-5-8-19(29)24(21)23/h3-4,6-7,10-12,23H,2,5,8-9,14,28H2,1H3/t23-/m1/s1
InChIKeyJFDCRWMLHFGWOS-HSZRJFAPSA-N
MW450.92 g/mol
LogP5.13
Rot. Bonds6

About (4R)-2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile

(4R)-2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (PubChem CID 1414733) has the molecular formula C25H23ClN2O4 and a molecular weight of 450.92 g/mol. Its IUPAC name is (4R)-2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.

Molecular Properties

Compound Name(4R)-2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
PubChem CID1414733
Molecular FormulaC25H23ClN2O4
Molecular Weight450.92 g/mol
Exact Mass450.13
IUPAC Name(4R)-2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESCCOc1cc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)ccc1OCc1ccccc1Cl
InChIInChI=1S/C25H23ClN2O4/c1-2-30-22-12-15(10-11-20(22)31-14-16-6-3-4-7-18(16)26)23-17(13-27)25(28)32-21-9-5-8-19(29)24(21)23/h3-4,6-7,10-12,23H,2,5,8-9,14,28H2,1H3/t23-/m1/s1
InChIKeyJFDCRWMLHFGWOS-HSZRJFAPSA-N
XLogP5.13
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.92
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4S)-2-amino-4-(3,4-diethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1002366
(4R)-2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1316138
(4R)-2-amino-4-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 126133452
2-amino-4-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 2946085
2-[4-[(4R)-2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl]-2-ethoxyphenoxy]-N-phenylacetamide
CID 1132567
(4R)-2-amino-4-[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1162673
6-amino-8-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 3711479
2-amino-4-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 2892150
(4R)-2-amino-4-[4-[(2-cyanophenyl)methoxy]-3-ethoxy-5-iodophenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 126136086
2-amino-4-[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 3154891
(4S)-2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-7-hydroxy-4H-chromene-3-carbonitrile
CID 126143599
(4R)-2-amino-4-(4-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 672996

Frequently Asked Questions

What is the IUPAC name of (4R)-2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The IUPAC name of (4R)-2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (CID 1414733) is (4R)-2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.
What is the SMILES notation for (4R)-2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The canonical SMILES for (4R)-2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is CCOc1cc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)ccc1OCc1ccccc1Cl.
What is the InChIKey of (4R)-2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The InChIKey is JFDCRWMLHFGWOS-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H23ClN2O4/c1-2-30-22-12-15(10-11-20(22)31-14-16-6-3-4-7-18(16)26)23-17(13-27)25(28)32-21-9-5-8-19(29)24(21)23/h3-4,6-7,10-12,23H,2,5,8-9,14,28H2,1H3/t23-/m1/s1.
What are the key properties of (4R)-2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
(4R)-2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile has a molecular weight of 450.92 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is sourced from PubChem (CID 1414733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).