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

C23H18Cl2N2O — CID 1041850

IUPAC(4R,8E)-2-amino-4-(4-chlorophenyl)-8-[(4-chlorophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile
SMILESN#CC1=C(N)OC2=C(CCC/C2=C\c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C23H18Cl2N2O/c24-17-8-4-14(5-9-17)12-16-2-1-3-19-21(15-6-10-18(25)11-7-15)20(13-26)23(27)28-22(16)19/h4-12,21H,1-3,27H2/b16-12+/t21-/m1/s1
InChIKeySWTPSDIDUXZIFY-CZIOWHBQSA-N
MW409.32 g/mol
LogP6.32
Rot. Bonds2

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

(4R,8E)-2-amino-4-(4-chlorophenyl)-8-[(4-chlorophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile (PubChem CID 1041850) has the molecular formula C23H18Cl2N2O and a molecular weight of 409.32 g/mol. Its IUPAC name is (4R,8E)-2-amino-4-(4-chlorophenyl)-8-[(4-chlorophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile.

Molecular Properties

Compound Name(4R,8E)-2-amino-4-(4-chlorophenyl)-8-[(4-chlorophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile
PubChem CID1041850
Molecular FormulaC23H18Cl2N2O
Molecular Weight409.32 g/mol
Exact Mass408.08
IUPAC Name(4R,8E)-2-amino-4-(4-chlorophenyl)-8-[(4-chlorophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile
SMILESN#CC1=C(N)OC2=C(CCC/C2=C\c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C23H18Cl2N2O/c24-17-8-4-14(5-9-17)12-16-2-1-3-19-21(15-6-10-18(25)11-7-15)20(13-26)23(27)28-22(16)19/h4-12,21H,1-3,27H2/b16-12+/t21-/m1/s1
InChIKeySWTPSDIDUXZIFY-CZIOWHBQSA-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

(4S,7E)-2-amino-7-benzylidene-4-phenyl-5,6-dihydro-4H-cyclopenta[b]pyran-3-carbonitrile
CID 693825
(8E)-2-amino-4-thiophen-3-yl-8-(thiophen-3-ylmethylidene)-4,5,6,7-tetrahydrochromene-3-carbonitrile
CID 5285234
(8E)-2-amino-4-(3-fluorophenyl)-8-[(3-fluorophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile
CID 6526092
(4R,8E)-2-amino-4-(3-fluorophenyl)-8-[(3-fluorophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile
CID 1215598
(4S,8Z)-2-amino-4-(3-methoxyphenyl)-8-[(3-methoxyphenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile
CID 1035655
(4R,8Z)-2-amino-4-(2-chlorophenyl)-8-[(2-chlorophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile
CID 1035795
(8Z)-2-amino-4-(4-fluorophenyl)-6-[(4-fluorophenyl)methyl]-8-[(4-fluorophenyl)methylidene]-5,7-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 56960367
(8E)-2-amino-4-(4-methoxyphenyl)-8-[(4-methoxyphenyl)methylidene]-6-methyl-5,7-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 5470908
(4R)-2-amino-4-(4-methoxyphenyl)-8-[(4-methoxyphenyl)methylidene]-6-methyl-5,7-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 1266308
2-amino-4-thiophen-2-yl-8-(thiophen-2-ylmethylidene)-4,5,6,7-tetrahydrochromene-3-carbonitrile
CID 4038201
2-amino-4-(2-bromophenyl)-8-[(2-bromophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile
CID 71835512
(8Z)-2-amino-6-[(4-bromophenyl)methyl]-4-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-5,7-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 56960506

Frequently Asked Questions

What is the IUPAC name of (4R,8E)-2-amino-4-(4-chlorophenyl)-8-[(4-chlorophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile?
The IUPAC name of (4R,8E)-2-amino-4-(4-chlorophenyl)-8-[(4-chlorophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile (CID 1041850) is (4R,8E)-2-amino-4-(4-chlorophenyl)-8-[(4-chlorophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile.
What is the SMILES notation for (4R,8E)-2-amino-4-(4-chlorophenyl)-8-[(4-chlorophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile?
The canonical SMILES for (4R,8E)-2-amino-4-(4-chlorophenyl)-8-[(4-chlorophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile is N#CC1=C(N)OC2=C(CCC/C2=C\c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of (4R,8E)-2-amino-4-(4-chlorophenyl)-8-[(4-chlorophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile?
The InChIKey is SWTPSDIDUXZIFY-CZIOWHBQSA-N. The full InChI is InChI=1S/C23H18Cl2N2O/c24-17-8-4-14(5-9-17)12-16-2-1-3-19-21(15-6-10-18(25)11-7-15)20(13-26)23(27)28-22(16)19/h4-12,21H,1-3,27H2/b16-12+/t21-/m1/s1.
What are the key properties of (4R,8E)-2-amino-4-(4-chlorophenyl)-8-[(4-chlorophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile?
(4R,8E)-2-amino-4-(4-chlorophenyl)-8-[(4-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,8E)-2-amino-4-(4-chlorophenyl)-8-[(4-chlorophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile is sourced from PubChem (CID 1041850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).