methyl 3-cyano-2-imino-6-(2-methoxy-2-oxoethyl)-4-phenyl-3,4-dihydropyran-5-carboxylate

C17H16N2O5 — CID 170913271

IUPACmethyl 3-cyano-2-imino-6-(2-methoxy-2-oxoethyl)-4-phenyl-3,4-dihydropyran-5-carboxylate
SMILES[H]/N=C1\OC(CC(=O)OC)=C(C(=O)OC)C(c2ccccc2)C1C#N
InChIInChI=1S/C17H16N2O5/c1-22-13(20)8-12-15(17(21)23-2)14(10-6-4-3-5-7-10)11(9-18)16(19)24-12/h3-7,11,14,19H,8H2,1-2H3/b19-16-
InChIKeyDHRJUODWHFRGKM-MNDPQUGUSA-N
MW328.32 g/mol
LogP1.91
Rot. Bonds4

About methyl 3-cyano-2-imino-6-(2-methoxy-2-oxoethyl)-4-phenyl-3,4-dihydropyran-5-carboxylate

methyl 3-cyano-2-imino-6-(2-methoxy-2-oxoethyl)-4-phenyl-3,4-dihydropyran-5-carboxylate (PubChem CID 170913271) has the molecular formula C17H16N2O5 and a molecular weight of 328.32 g/mol. Its IUPAC name is methyl 3-cyano-2-imino-6-(2-methoxy-2-oxoethyl)-4-phenyl-3,4-dihydropyran-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-cyano-2-imino-6-(2-methoxy-2-oxoethyl)-4-phenyl-3,4-dihydropyran-5-carboxylate
PubChem CID170913271
Molecular FormulaC17H16N2O5
Molecular Weight328.32 g/mol
Exact Mass328.11
IUPAC Namemethyl 3-cyano-2-imino-6-(2-methoxy-2-oxoethyl)-4-phenyl-3,4-dihydropyran-5-carboxylate
SMILES[H]/N=C1\OC(CC(=O)OC)=C(C(=O)OC)C(c2ccccc2)C1C#N
InChIInChI=1S/C17H16N2O5/c1-22-13(20)8-12-15(17(21)23-2)14(10-6-4-3-5-7-10)11(9-18)16(19)24-12/h3-7,11,14,19H,8H2,1-2H3/b19-16-
InChIKeyDHRJUODWHFRGKM-MNDPQUGUSA-N
XLogP1.91
TPSA109.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 3-cyano-2-imino-6-(2-methoxy-2-oxoethyl)-4-phenyl-3,4-dihydropyran-5-carboxylate with MolForge

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Related Compounds

methyl (4R)-6-amino-5-cyano-2-(2-methoxy-2-oxoethyl)-4-phenyl-4H-pyran-3-carboxylate
CID 1473111
methyl 2-amino-3-cyano-5-nitro-4,6-diphenylcyclohexene-1-carboxylate
CID 12063214
4-(2,3-dimethoxyphenyl)-2-imino-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-chromene-3-carbonitrile
CID 91934227
methyl (4S)-6-amino-5-cyano-4-(2-ethoxyphenyl)-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate
CID 7332615
ethyl 2-(3-cyano-2-imino-6-phenyl-3,4-dihydrochromen-4-yl)acetate
CID 91545047
6-(hydroxymethyl)-4-(4-hydroxyphenyl)-2-imino-8-oxo-3,4-dihydropyrano[3,2-b]pyran-3-carbonitrile
CID 175687415
ethyl 2-[5-cyano-4-(2,3-dimethoxyphenyl)-6-imino-4,5-dihydro-2H-pyrano[2,3-c]pyrazol-3-yl]acetate
CID 91897881
methyl 6-amino-4-[3-[N-carbamoyl-3-(trifluoromethyl)anilino]phenyl]-5-cyano-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate
CID 165390457
methyl 4-(2-methoxy-2-oxoethyl)-1-methyl-5-oxo-2-phenyl-2H-pyrrole-3-carboxylate
CID 102302793
methyl (4R)-6-amino-4-(3-chloro-4-methoxyphenyl)-5-cyano-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate
CID 1474826
methyl 6-amino-5-cyano-4-[3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate
CID 147307953
methyl 2-[2-[(2,4,4-trimethylpentan-2-ylamino)methyl]phenyl]acetate
CID 115461831

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyano-2-imino-6-(2-methoxy-2-oxoethyl)-4-phenyl-3,4-dihydropyran-5-carboxylate?
The IUPAC name of methyl 3-cyano-2-imino-6-(2-methoxy-2-oxoethyl)-4-phenyl-3,4-dihydropyran-5-carboxylate (CID 170913271) is methyl 3-cyano-2-imino-6-(2-methoxy-2-oxoethyl)-4-phenyl-3,4-dihydropyran-5-carboxylate.
What is the SMILES notation for methyl 3-cyano-2-imino-6-(2-methoxy-2-oxoethyl)-4-phenyl-3,4-dihydropyran-5-carboxylate?
The canonical SMILES for methyl 3-cyano-2-imino-6-(2-methoxy-2-oxoethyl)-4-phenyl-3,4-dihydropyran-5-carboxylate is [H]/N=C1\OC(CC(=O)OC)=C(C(=O)OC)C(c2ccccc2)C1C#N.
What is the InChIKey of methyl 3-cyano-2-imino-6-(2-methoxy-2-oxoethyl)-4-phenyl-3,4-dihydropyran-5-carboxylate?
The InChIKey is DHRJUODWHFRGKM-MNDPQUGUSA-N. The full InChI is InChI=1S/C17H16N2O5/c1-22-13(20)8-12-15(17(21)23-2)14(10-6-4-3-5-7-10)11(9-18)16(19)24-12/h3-7,11,14,19H,8H2,1-2H3/b19-16-.
What are the key properties of methyl 3-cyano-2-imino-6-(2-methoxy-2-oxoethyl)-4-phenyl-3,4-dihydropyran-5-carboxylate?
methyl 3-cyano-2-imino-6-(2-methoxy-2-oxoethyl)-4-phenyl-3,4-dihydropyran-5-carboxylate has a molecular weight of 328.32 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyano-2-imino-6-(2-methoxy-2-oxoethyl)-4-phenyl-3,4-dihydropyran-5-carboxylate is sourced from PubChem (CID 170913271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).