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

C25H24N2O3 — CID 1035655

IUPAC(4S,8Z)-2-amino-4-(3-methoxyphenyl)-8-[(3-methoxyphenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile
SMILESCOc1cccc(/C=C2/CCCC3=C2OC(N)=C(C#N)[C@H]3c2cccc(OC)c2)c1
InChIInChI=1S/C25H24N2O3/c1-28-19-9-3-6-16(13-19)12-18-8-5-11-21-23(17-7-4-10-20(14-17)29-2)22(15-26)25(27)30-24(18)21/h3-4,6-7,9-10,12-14,23H,5,8,11,27H2,1-2H3/b18-12-/t23-/m0/s1
InChIKeyQQPZEXPYXVZDIL-QRKROWPFSA-N
MW400.48 g/mol
LogP5.03
Rot. Bonds4

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

(4S,8Z)-2-amino-4-(3-methoxyphenyl)-8-[(3-methoxyphenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile (PubChem CID 1035655) has the molecular formula C25H24N2O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is (4S,8Z)-2-amino-4-(3-methoxyphenyl)-8-[(3-methoxyphenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile.

Molecular Properties

Compound Name(4S,8Z)-2-amino-4-(3-methoxyphenyl)-8-[(3-methoxyphenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile
PubChem CID1035655
Molecular FormulaC25H24N2O3
Molecular Weight400.48 g/mol
Exact Mass400.18
IUPAC Name(4S,8Z)-2-amino-4-(3-methoxyphenyl)-8-[(3-methoxyphenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile
SMILESCOc1cccc(/C=C2/CCCC3=C2OC(N)=C(C#N)[C@H]3c2cccc(OC)c2)c1
InChIInChI=1S/C25H24N2O3/c1-28-19-9-3-6-16(13-19)12-18-8-5-11-21-23(17-7-4-10-20(14-17)29-2)22(15-26)25(27)30-24(18)21/h3-4,6-7,9-10,12-14,23H,5,8,11,27H2,1-2H3/b18-12-/t23-/m0/s1
InChIKeyQQPZEXPYXVZDIL-QRKROWPFSA-N
XLogP5.03
TPSA77.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.48
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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,7E)-2-amino-7-benzylidene-4-phenyl-5,6-dihydro-4H-cyclopenta[b]pyran-3-carbonitrile
CID 693825
(4R,8E)-2-amino-4-(4-chlorophenyl)-8-[(4-chlorophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile
CID 1041850
(4S)-2-amino-4-(3,5-dimethoxyphenyl)-8-oxo-4,5,6,7-tetrahydrochromene-3-carbonitrile
CID 722101
(8E)-2-amino-4-thiophen-3-yl-8-(thiophen-3-ylmethylidene)-4,5,6,7-tetrahydrochromene-3-carbonitrile
CID 5285234
(8E)-2-amino-6-ethyl-4-(3-methylphenyl)-8-[(3-methylphenyl)methylidene]-5,7-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 6300018
(8E)-2-amino-4-(3-fluorophenyl)-8-[(3-fluorophenyl)methylidene]-6-methyl-5,7-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 5285863
ethyl (4R)-6-amino-5-cyano-4-(3-methoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 914620
(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-(3-bromophenyl)-8-[(3-bromophenyl)methylidene]-6-ethyl-5,7-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 5119598

Frequently Asked Questions

What is the IUPAC name of (4S,8Z)-2-amino-4-(3-methoxyphenyl)-8-[(3-methoxyphenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile?
The IUPAC name of (4S,8Z)-2-amino-4-(3-methoxyphenyl)-8-[(3-methoxyphenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile (CID 1035655) is (4S,8Z)-2-amino-4-(3-methoxyphenyl)-8-[(3-methoxyphenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile.
What is the SMILES notation for (4S,8Z)-2-amino-4-(3-methoxyphenyl)-8-[(3-methoxyphenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile?
The canonical SMILES for (4S,8Z)-2-amino-4-(3-methoxyphenyl)-8-[(3-methoxyphenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile is COc1cccc(/C=C2/CCCC3=C2OC(N)=C(C#N)[C@H]3c2cccc(OC)c2)c1.
What is the InChIKey of (4S,8Z)-2-amino-4-(3-methoxyphenyl)-8-[(3-methoxyphenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile?
The InChIKey is QQPZEXPYXVZDIL-QRKROWPFSA-N. The full InChI is InChI=1S/C25H24N2O3/c1-28-19-9-3-6-16(13-19)12-18-8-5-11-21-23(17-7-4-10-20(14-17)29-2)22(15-26)25(27)30-24(18)21/h3-4,6-7,9-10,12-14,23H,5,8,11,27H2,1-2H3/b18-12-/t23-/m0/s1.
What are the key properties of (4S,8Z)-2-amino-4-(3-methoxyphenyl)-8-[(3-methoxyphenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile?
(4S,8Z)-2-amino-4-(3-methoxyphenyl)-8-[(3-methoxyphenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile has a molecular weight of 400.48 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,8Z)-2-amino-4-(3-methoxyphenyl)-8-[(3-methoxyphenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile is sourced from PubChem (CID 1035655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).