(4R)-7-hydroxy-4-(4-methoxyphenyl)-2-(morpholin-4-ylmethylideneamino)-4H-chromene-3-carbonitrile

C22H21N3O4 — CID 2035447

IUPAC(4R)-7-hydroxy-4-(4-methoxyphenyl)-2-(morpholin-4-ylmethylideneamino)-4H-chromene-3-carbonitrile
SMILESCOc1ccc([C@H]2C(C#N)=C(N=CN3CCOCC3)Oc3cc(O)ccc32)cc1
InChIInChI=1S/C22H21N3O4/c1-27-17-5-2-15(3-6-17)21-18-7-4-16(26)12-20(18)29-22(19(21)13-23)24-14-25-8-10-28-11-9-25/h2-7,12,14,21,26H,8-11H2,1H3/t21-/m1/s1
InChIKeyRCXOXJWQVHLLEE-OAQYLSRUSA-N
MW391.43 g/mol
LogP3.02
Rot. Bonds4

About (4R)-7-hydroxy-4-(4-methoxyphenyl)-2-(morpholin-4-ylmethylideneamino)-4H-chromene-3-carbonitrile

(4R)-7-hydroxy-4-(4-methoxyphenyl)-2-(morpholin-4-ylmethylideneamino)-4H-chromene-3-carbonitrile (PubChem CID 2035447) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is (4R)-7-hydroxy-4-(4-methoxyphenyl)-2-(morpholin-4-ylmethylideneamino)-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name(4R)-7-hydroxy-4-(4-methoxyphenyl)-2-(morpholin-4-ylmethylideneamino)-4H-chromene-3-carbonitrile
PubChem CID2035447
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name(4R)-7-hydroxy-4-(4-methoxyphenyl)-2-(morpholin-4-ylmethylideneamino)-4H-chromene-3-carbonitrile
SMILESCOc1ccc([C@H]2C(C#N)=C(N=CN3CCOCC3)Oc3cc(O)ccc32)cc1
InChIInChI=1S/C22H21N3O4/c1-27-17-5-2-15(3-6-17)21-18-7-4-16(26)12-20(18)29-22(19(21)13-23)24-14-25-8-10-28-11-9-25/h2-7,12,14,21,26H,8-11H2,1H3/t21-/m1/s1
InChIKeyRCXOXJWQVHLLEE-OAQYLSRUSA-N
XLogP3.02
TPSA87.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(4S)-4-(3,4-dimethoxyphenyl)-7-hydroxy-2-(morpholin-4-ylmethylideneamino)-4H-chromene-3-carbonitrile
CID 2002008
(4S)-4-(3,4-dimethoxyphenyl)-7-hydroxy-2-(pyrrolidin-1-ylmethylideneamino)-4H-chromene-3-carbonitrile
CID 2023999
4-(4-methoxyphenyl)-3-methyl-1-phenyl-6-(pyrrolidin-1-ylmethylideneamino)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 3729856
6-chloro-4-(4-chlorophenyl)-2-[(E)-(4-methoxyphenyl)methylideneamino]-4H-benzo[h]chromene-3-carbonitrile
CID 11812898
3-methyl-6-(morpholin-4-ylmethylideneamino)-1,4-diphenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 4578973
2-amino-4-(4-butoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 3112858
(4R)-2-amino-7-hydroxy-4-(4-methylphenyl)-4H-chromene-3-carbonitrile
CID 752580
2-amino-4-(3-chloro-4-methoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 3153844
(4R)-2-amino-4-(3-chloro-4-methoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 752577
[2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] benzoate
CID 19121025
(4R)-2-amino-4-(3,5-dimethoxyphenyl)-7-methoxy-4H-chromene-3-carbonitrile
CID 92974508
N'-[5-cyano-4-(4-methoxyphenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazol-6-yl]-N,N-dimethylmethanimidamide
CID 4573553

Frequently Asked Questions

What is the IUPAC name of (4R)-7-hydroxy-4-(4-methoxyphenyl)-2-(morpholin-4-ylmethylideneamino)-4H-chromene-3-carbonitrile?
The IUPAC name of (4R)-7-hydroxy-4-(4-methoxyphenyl)-2-(morpholin-4-ylmethylideneamino)-4H-chromene-3-carbonitrile (CID 2035447) is (4R)-7-hydroxy-4-(4-methoxyphenyl)-2-(morpholin-4-ylmethylideneamino)-4H-chromene-3-carbonitrile.
What is the SMILES notation for (4R)-7-hydroxy-4-(4-methoxyphenyl)-2-(morpholin-4-ylmethylideneamino)-4H-chromene-3-carbonitrile?
The canonical SMILES for (4R)-7-hydroxy-4-(4-methoxyphenyl)-2-(morpholin-4-ylmethylideneamino)-4H-chromene-3-carbonitrile is COc1ccc([C@H]2C(C#N)=C(N=CN3CCOCC3)Oc3cc(O)ccc32)cc1.
What is the InChIKey of (4R)-7-hydroxy-4-(4-methoxyphenyl)-2-(morpholin-4-ylmethylideneamino)-4H-chromene-3-carbonitrile?
The InChIKey is RCXOXJWQVHLLEE-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-27-17-5-2-15(3-6-17)21-18-7-4-16(26)12-20(18)29-22(19(21)13-23)24-14-25-8-10-28-11-9-25/h2-7,12,14,21,26H,8-11H2,1H3/t21-/m1/s1.
What are the key properties of (4R)-7-hydroxy-4-(4-methoxyphenyl)-2-(morpholin-4-ylmethylideneamino)-4H-chromene-3-carbonitrile?
(4R)-7-hydroxy-4-(4-methoxyphenyl)-2-(morpholin-4-ylmethylideneamino)-4H-chromene-3-carbonitrile has a molecular weight of 391.43 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-7-hydroxy-4-(4-methoxyphenyl)-2-(morpholin-4-ylmethylideneamino)-4H-chromene-3-carbonitrile is sourced from PubChem (CID 2035447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).