methyl 4-(4-cyanophenyl)-2,2-dimethylchromene-6-carboximidate

C20H18N2O2 — CID 143762353

IUPACmethyl 4-(4-cyanophenyl)-2,2-dimethylchromene-6-carboximidate
SMILES[H]/N=C(\OC)c1ccc2c(c1)C(c1ccc(C#N)cc1)=CC(C)(C)O2
InChIInChI=1S/C20H18N2O2/c1-20(2)11-17(14-6-4-13(12-21)5-7-14)16-10-15(19(22)23-3)8-9-18(16)24-20/h4-11,22H,1-3H3/b22-19-
InChIKeyHGYPAIRFDZEHII-QOCHGBHMSA-N
MW318.38 g/mol
LogP4.13
Rot. Bonds2

About methyl 4-(4-cyanophenyl)-2,2-dimethylchromene-6-carboximidate

methyl 4-(4-cyanophenyl)-2,2-dimethylchromene-6-carboximidate (PubChem CID 143762353) has the molecular formula C20H18N2O2 and a molecular weight of 318.38 g/mol. Its IUPAC name is methyl 4-(4-cyanophenyl)-2,2-dimethylchromene-6-carboximidate.

Molecular Properties

Compound Namemethyl 4-(4-cyanophenyl)-2,2-dimethylchromene-6-carboximidate
PubChem CID143762353
Molecular FormulaC20H18N2O2
Molecular Weight318.38 g/mol
Exact Mass318.14
IUPAC Namemethyl 4-(4-cyanophenyl)-2,2-dimethylchromene-6-carboximidate
SMILES[H]/N=C(\OC)c1ccc2c(c1)C(c1ccc(C#N)cc1)=CC(C)(C)O2
InChIInChI=1S/C20H18N2O2/c1-20(2)11-17(14-6-4-13(12-21)5-7-14)16-10-15(19(22)23-3)8-9-18(16)24-20/h4-11,22H,1-3H3/b22-19-
InChIKeyHGYPAIRFDZEHII-QOCHGBHMSA-N
XLogP4.13
TPSA66.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-(4-cyanophenyl)-2,2-dimethylchromene-6-carboximidate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2-dimethyl-4-pyridin-4-ylchromene-6-carbonitrile
CID 15681331
methyl 4-(2,6-difluorophenyl)-2,2-dimethylchromene-6-carboxylate
CID 58406516
2,2-dimethyl-4-(4-methyl-1-oxidopyridin-1-ium-2-yl)chromene-6-carbonitrile
CID 54394870
4-(5-hydroxy-2-pyridinyl)-2,2-dimethylchromene-6-carbonitrile
CID 19895642
lithium;4-[5-[2,2-dimethyl-4-(4-methylphenyl)chromen-6-yl]-1H-pyrrol-2-yl]benzoic acid;methyl 4-[5-[2,2-dimethyl-4-(4-methylphenyl)chromen-6-yl]-1H-pyrrol-2-yl]benzoate;hydroxide
CID 167593581
2-(dimethoxymethyl)-2-methyl-4-pyridin-4-ylchromene-6-carbonitrile
CID 18987742
methyl 2,2-dimethyl-4-(2,4,5-trifluorophenyl)chromene-6-carboxylate
CID 58406737
4-(5-amino-2-pyridinyl)-2,2-dimethylchromene-6-carbonitrile
CID 19895584
6-cyano-N-ethyl-2,2-dimethylchromene-4-carboxamide
CID 19939965
N-(4-cyanophenyl)-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
CID 108793202
4-(2-hydroxyphenyl)-2,2-dimethylchromene-6-carboxylic acid
CID 58406905
2,6-difluoro-N-[4-(2,2,6-trimethylchromen-4-yl)phenyl]benzamide
CID 87056899

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-cyanophenyl)-2,2-dimethylchromene-6-carboximidate?
The IUPAC name of methyl 4-(4-cyanophenyl)-2,2-dimethylchromene-6-carboximidate (CID 143762353) is methyl 4-(4-cyanophenyl)-2,2-dimethylchromene-6-carboximidate.
What is the SMILES notation for methyl 4-(4-cyanophenyl)-2,2-dimethylchromene-6-carboximidate?
The canonical SMILES for methyl 4-(4-cyanophenyl)-2,2-dimethylchromene-6-carboximidate is [H]/N=C(\OC)c1ccc2c(c1)C(c1ccc(C#N)cc1)=CC(C)(C)O2.
What is the InChIKey of methyl 4-(4-cyanophenyl)-2,2-dimethylchromene-6-carboximidate?
The InChIKey is HGYPAIRFDZEHII-QOCHGBHMSA-N. The full InChI is InChI=1S/C20H18N2O2/c1-20(2)11-17(14-6-4-13(12-21)5-7-14)16-10-15(19(22)23-3)8-9-18(16)24-20/h4-11,22H,1-3H3/b22-19-.
What are the key properties of methyl 4-(4-cyanophenyl)-2,2-dimethylchromene-6-carboximidate?
methyl 4-(4-cyanophenyl)-2,2-dimethylchromene-6-carboximidate has a molecular weight of 318.38 g/mol, XLogP of 4.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-cyanophenyl)-2,2-dimethylchromene-6-carboximidate is sourced from PubChem (CID 143762353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).