(4R,8Z)-2-amino-4-(2-chlorophenyl)-8-[(2-chlorophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile

C23H18Cl2N2O — CID 1035795

IUPAC(4R,8Z)-2-amino-4-(2-chlorophenyl)-8-[(2-chlorophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile
SMILESN#CC1=C(N)OC2=C(CCC/C2=C/c2ccccc2Cl)[C@H]1c1ccccc1Cl
InChIInChI=1S/C23H18Cl2N2O/c24-19-10-3-1-6-14(19)12-15-7-5-9-17-21(16-8-2-4-11-20(16)25)18(13-26)23(27)28-22(15)17/h1-4,6,8,10-12,21H,5,7,9,27H2/b15-12-/t21-/m1/s1
InChIKeyVSTMMBBVSFNUGV-OKULMJQMSA-N
MW409.32 g/mol
LogP6.32
Rot. Bonds2

About (4R,8Z)-2-amino-4-(2-chlorophenyl)-8-[(2-chlorophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile

(4R,8Z)-2-amino-4-(2-chlorophenyl)-8-[(2-chlorophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile (PubChem CID 1035795) has the molecular formula C23H18Cl2N2O and a molecular weight of 409.32 g/mol. Its IUPAC name is (4R,8Z)-2-amino-4-(2-chlorophenyl)-8-[(2-chlorophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile.

Molecular Properties

Compound Name(4R,8Z)-2-amino-4-(2-chlorophenyl)-8-[(2-chlorophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile
PubChem CID1035795
Molecular FormulaC23H18Cl2N2O
Molecular Weight409.32 g/mol
Exact Mass408.08
IUPAC Name(4R,8Z)-2-amino-4-(2-chlorophenyl)-8-[(2-chlorophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile
SMILESN#CC1=C(N)OC2=C(CCC/C2=C/c2ccccc2Cl)[C@H]1c1ccccc1Cl
InChIInChI=1S/C23H18Cl2N2O/c24-19-10-3-1-6-14(19)12-15-7-5-9-17-21(16-8-2-4-11-20(16)25)18(13-26)23(27)28-22(15)17/h1-4,6,8,10-12,21H,5,7,9,27H2/b15-12-/t21-/m1/s1
InChIKeyVSTMMBBVSFNUGV-OKULMJQMSA-N
XLogP6.32
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.32
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dhp_amino_CN_A(13)', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-(2-bromophenyl)-8-[(2-bromophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile
CID 71835512
(4R,6S,8E)-2-amino-6-tert-butyl-4-(2-chlorophenyl)-8-[(2-chlorophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile
CID 40823247
(4R,6R,8E)-2-amino-6-tert-butyl-4-(2-chlorophenyl)-8-[(2-chlorophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile
CID 40823246
(8Z)-2-amino-4-(2-chlorophenyl)-8-[(2-chlorophenyl)methylidene]-6-[(4-methylphenyl)methyl]-5,7-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 56960502
(4S)-2-amino-4-(2-chlorophenyl)-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
CID 903650
(4R,8E)-2-amino-4-(4-chlorophenyl)-8-[(4-chlorophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile
CID 1041850
2-amino-4-thiophen-2-yl-8-(thiophen-2-ylmethylidene)-4,5,6,7-tetrahydrochromene-3-carbonitrile
CID 4038201
(4R,8E)-2-amino-4-(1-ethyl-5-methylpyrazol-4-yl)-8-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile
CID 1229828
(4R,8E)-2-amino-4-(1-ethyl-3-methylpyrazol-4-yl)-8-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile
CID 996673
(4R)-2,7-diamino-4-(2-chlorophenyl)-4H-chromene-3-carbonitrile
CID 749460
(4S,7E)-2-amino-7-benzylidene-4-phenyl-5,6-dihydro-4H-cyclopenta[b]pyran-3-carbonitrile
CID 693825
2-amino-4-(2-chlorophenyl)-6-thiophen-2-yl-4H-pyran-3,5-dicarbonitrile
CID 3489090

Frequently Asked Questions

What is the IUPAC name of (4R,8Z)-2-amino-4-(2-chlorophenyl)-8-[(2-chlorophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile?
The IUPAC name of (4R,8Z)-2-amino-4-(2-chlorophenyl)-8-[(2-chlorophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile (CID 1035795) is (4R,8Z)-2-amino-4-(2-chlorophenyl)-8-[(2-chlorophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile.
What is the SMILES notation for (4R,8Z)-2-amino-4-(2-chlorophenyl)-8-[(2-chlorophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile?
The canonical SMILES for (4R,8Z)-2-amino-4-(2-chlorophenyl)-8-[(2-chlorophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile is N#CC1=C(N)OC2=C(CCC/C2=C/c2ccccc2Cl)[C@H]1c1ccccc1Cl.
What is the InChIKey of (4R,8Z)-2-amino-4-(2-chlorophenyl)-8-[(2-chlorophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile?
The InChIKey is VSTMMBBVSFNUGV-OKULMJQMSA-N. The full InChI is InChI=1S/C23H18Cl2N2O/c24-19-10-3-1-6-14(19)12-15-7-5-9-17-21(16-8-2-4-11-20(16)25)18(13-26)23(27)28-22(15)17/h1-4,6,8,10-12,21H,5,7,9,27H2/b15-12-/t21-/m1/s1.
What are the key properties of (4R,8Z)-2-amino-4-(2-chlorophenyl)-8-[(2-chlorophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile?
(4R,8Z)-2-amino-4-(2-chlorophenyl)-8-[(2-chlorophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile has a molecular weight of 409.32 g/mol, XLogP of 6.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,8Z)-2-amino-4-(2-chlorophenyl)-8-[(2-chlorophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile is sourced from PubChem (CID 1035795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).