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

C27H26Cl2N2O — CID 40823247

IUPAC(4R,6S,8E)-2-amino-6-tert-butyl-4-(2-chlorophenyl)-8-[(2-chlorophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile
SMILESCC(C)(C)[C@@H]1CC2=C(OC(N)=C(C#N)[C@@H]2c2ccccc2Cl)/C(=C/c2ccccc2Cl)C1
InChIInChI=1S/C27H26Cl2N2O/c1-27(2,3)18-13-17(12-16-8-4-6-10-22(16)28)25-20(14-18)24(21(15-30)26(31)32-25)19-9-5-7-11-23(19)29/h4-12,18,24H,13-14,31H2,1-3H3/b17-12+/t18-,24+/m0/s1
InChIKeyDCDCHBSBVCLMAN-KZCHATAMSA-N
MW465.42 g/mol
LogP7.59
Rot. Bonds2

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

(4R,6S,8E)-2-amino-6-tert-butyl-4-(2-chlorophenyl)-8-[(2-chlorophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile (PubChem CID 40823247) has the molecular formula C27H26Cl2N2O and a molecular weight of 465.42 g/mol. Its IUPAC name is (4R,6S,8E)-2-amino-6-tert-butyl-4-(2-chlorophenyl)-8-[(2-chlorophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile.

Molecular Properties

Compound Name(4R,6S,8E)-2-amino-6-tert-butyl-4-(2-chlorophenyl)-8-[(2-chlorophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile
PubChem CID40823247
Molecular FormulaC27H26Cl2N2O
Molecular Weight465.42 g/mol
Exact Mass464.14
IUPAC Name(4R,6S,8E)-2-amino-6-tert-butyl-4-(2-chlorophenyl)-8-[(2-chlorophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile
SMILESCC(C)(C)[C@@H]1CC2=C(OC(N)=C(C#N)[C@@H]2c2ccccc2Cl)/C(=C/c2ccccc2Cl)C1
InChIInChI=1S/C27H26Cl2N2O/c1-27(2,3)18-13-17(12-16-8-4-6-10-22(16)28)25-20(14-18)24(21(15-30)26(31)32-25)19-9-5-7-11-23(19)29/h4-12,18,24H,13-14,31H2,1-3H3/b17-12+/t18-,24+/m0/s1
InChIKeyDCDCHBSBVCLMAN-KZCHATAMSA-N
XLogP7.59
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.42
LogP ≤ 57.59
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

(4R,6R,8E)-2-amino-6-tert-butyl-4-(2-chlorophenyl)-8-[(2-chlorophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile
CID 40823246
(4R,8Z)-2-amino-4-(2-chlorophenyl)-8-[(2-chlorophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile
CID 1035795
(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
tert-butyl 6-amino-4-(2-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 155801856
2-amino-4-(2-bromophenyl)-8-[(2-bromophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile
CID 71835512
2-amino-4-(2-chlorophenyl)-6-thiophen-2-yl-4H-pyran-3,5-dicarbonitrile
CID 3489090
prop-2-ynyl 6-amino-4-(2-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 166175181
(4R)-2,7-diamino-4-(2-chlorophenyl)-4H-chromene-3-carbonitrile
CID 749460
(4S,8E)-2-amino-4-(2-fluorophenyl)-8-[(2-fluorophenyl)methylidene]-6-propan-2-yl-5,7-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 5435354
2-amino-4-(2-bromophenyl)-8-[(2-bromophenyl)methylidene]-6-propan-2-yl-5,7-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 71835500
(4S)-2-amino-4-(2-chlorophenyl)-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile
CID 28611974

Frequently Asked Questions

What is the IUPAC name of (4R,6S,8E)-2-amino-6-tert-butyl-4-(2-chlorophenyl)-8-[(2-chlorophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile?
The IUPAC name of (4R,6S,8E)-2-amino-6-tert-butyl-4-(2-chlorophenyl)-8-[(2-chlorophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile (CID 40823247) is (4R,6S,8E)-2-amino-6-tert-butyl-4-(2-chlorophenyl)-8-[(2-chlorophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile.
What is the SMILES notation for (4R,6S,8E)-2-amino-6-tert-butyl-4-(2-chlorophenyl)-8-[(2-chlorophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile?
The canonical SMILES for (4R,6S,8E)-2-amino-6-tert-butyl-4-(2-chlorophenyl)-8-[(2-chlorophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile is CC(C)(C)[C@@H]1CC2=C(OC(N)=C(C#N)[C@@H]2c2ccccc2Cl)/C(=C/c2ccccc2Cl)C1.
What is the InChIKey of (4R,6S,8E)-2-amino-6-tert-butyl-4-(2-chlorophenyl)-8-[(2-chlorophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile?
The InChIKey is DCDCHBSBVCLMAN-KZCHATAMSA-N. The full InChI is InChI=1S/C27H26Cl2N2O/c1-27(2,3)18-13-17(12-16-8-4-6-10-22(16)28)25-20(14-18)24(21(15-30)26(31)32-25)19-9-5-7-11-23(19)29/h4-12,18,24H,13-14,31H2,1-3H3/b17-12+/t18-,24+/m0/s1.
What are the key properties of (4R,6S,8E)-2-amino-6-tert-butyl-4-(2-chlorophenyl)-8-[(2-chlorophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile?
(4R,6S,8E)-2-amino-6-tert-butyl-4-(2-chlorophenyl)-8-[(2-chlorophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile has a molecular weight of 465.42 g/mol, XLogP of 7.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S,8E)-2-amino-6-tert-butyl-4-(2-chlorophenyl)-8-[(2-chlorophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile is sourced from PubChem (CID 40823247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).