dimethyl 6-[(E)-hex-1-enyl]-3-(4-methylphenyl)-2-phenyloxazinane-4,4-dicarboxylate

C27H33NO5 — CID 102143488

IUPACdimethyl 6-[(E)-hex-1-enyl]-3-(4-methylphenyl)-2-phenyloxazinane-4,4-dicarboxylate
SMILESCCCC/C=C/C1CC(C(=O)OC)(C(=O)OC)C(c2ccc(C)cc2)N(c2ccccc2)O1
InChIInChI=1S/C27H33NO5/c1-5-6-7-11-14-23-19-27(25(29)31-3,26(30)32-4)24(21-17-15-20(2)16-18-21)28(33-23)22-12-9-8-10-13-22/h8-18,23-24H,5-7,19H2,1-4H3/b14-11+
InChIKeyYRWTUYDVNNQOGS-SDNWHVSQSA-N
MW451.56 g/mol
LogP5.33
Rot. Bonds8

About dimethyl 6-[(E)-hex-1-enyl]-3-(4-methylphenyl)-2-phenyloxazinane-4,4-dicarboxylate

dimethyl 6-[(E)-hex-1-enyl]-3-(4-methylphenyl)-2-phenyloxazinane-4,4-dicarboxylate (PubChem CID 102143488) has the molecular formula C27H33NO5 and a molecular weight of 451.56 g/mol. Its IUPAC name is dimethyl 6-[(E)-hex-1-enyl]-3-(4-methylphenyl)-2-phenyloxazinane-4,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-[(E)-hex-1-enyl]-3-(4-methylphenyl)-2-phenyloxazinane-4,4-dicarboxylate
PubChem CID102143488
Molecular FormulaC27H33NO5
Molecular Weight451.56 g/mol
Exact Mass451.24
IUPAC Namedimethyl 6-[(E)-hex-1-enyl]-3-(4-methylphenyl)-2-phenyloxazinane-4,4-dicarboxylate
SMILESCCCC/C=C/C1CC(C(=O)OC)(C(=O)OC)C(c2ccc(C)cc2)N(c2ccccc2)O1
InChIInChI=1S/C27H33NO5/c1-5-6-7-11-14-23-19-27(25(29)31-3,26(30)32-4)24(21-17-15-20(2)16-18-21)28(33-23)22-12-9-8-10-13-22/h8-18,23-24H,5-7,19H2,1-4H3/b14-11+
InChIKeyYRWTUYDVNNQOGS-SDNWHVSQSA-N
XLogP5.33
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.56
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze dimethyl 6-[(E)-hex-1-enyl]-3-(4-methylphenyl)-2-phenyloxazinane-4,4-dicarboxylate 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

diethyl (3R)-2-(4-methylphenyl)-3-phenyloxazinane-4,4-dicarboxylate
CID 12062650
dimethyl 5-ethenyl-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3,3-dicarboxylate
CID 102218557
dimethyl 2-[(E)-dodec-1-enyl]cyclopropane-1,1-dicarboxylate
CID 102143482
dimethyl 2-(4-methylphenyl)-3-[(3E,5E)-6-nitrohepta-3,5-dien-3-yl]-6-phenyloxazinane-4,4-dicarboxylate;ethane
CID 142939764
dimethyl 6-(1,3-benzodioxol-5-yl)-2-methyl-3-phenyloxazinane-4,4-dicarboxylate
CID 122221499
dimethyl 2-benzyl-2-[(3E)-octa-1,3-dien-2-yl]cyclopropane-1,1-dicarboxylate
CID 11760076
dimethyl (2R,5R)-2-ethyl-5-phenyloxolane-3,3-dicarboxylate
CID 101377661
diethyl (3R,6R)-6-(5-oxo-4-tricyclo[5.2.1.02,6]dec-3-enyl)-2,3-diphenyloxazinane-4,4-dicarboxylate
CID 134864109
dimethyl (3S,6R)-3-(furan-2-yl)-2-phenyl-6-thiophen-2-yloxazinane-4,4-dicarboxylate
CID 10455212
[(3R,5S)-5-acetyl-3-(4-methylphenyl)-2-phenyl-1,2-oxazolidin-5-yl] acetate
CID 102000998
dimethyl 10-benzyl-9-oxa-10-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-11,11-dicarboxylate
CID 135066981
trans-methyl (1R,2S)-2-phenyl-1-(4-tributylstannylphenyl)cyclopropane-1-carboxylate
CID 11842872

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-[(E)-hex-1-enyl]-3-(4-methylphenyl)-2-phenyloxazinane-4,4-dicarboxylate?
The IUPAC name of dimethyl 6-[(E)-hex-1-enyl]-3-(4-methylphenyl)-2-phenyloxazinane-4,4-dicarboxylate (CID 102143488) is dimethyl 6-[(E)-hex-1-enyl]-3-(4-methylphenyl)-2-phenyloxazinane-4,4-dicarboxylate.
What is the SMILES notation for dimethyl 6-[(E)-hex-1-enyl]-3-(4-methylphenyl)-2-phenyloxazinane-4,4-dicarboxylate?
The canonical SMILES for dimethyl 6-[(E)-hex-1-enyl]-3-(4-methylphenyl)-2-phenyloxazinane-4,4-dicarboxylate is CCCC/C=C/C1CC(C(=O)OC)(C(=O)OC)C(c2ccc(C)cc2)N(c2ccccc2)O1.
What is the InChIKey of dimethyl 6-[(E)-hex-1-enyl]-3-(4-methylphenyl)-2-phenyloxazinane-4,4-dicarboxylate?
The InChIKey is YRWTUYDVNNQOGS-SDNWHVSQSA-N. The full InChI is InChI=1S/C27H33NO5/c1-5-6-7-11-14-23-19-27(25(29)31-3,26(30)32-4)24(21-17-15-20(2)16-18-21)28(33-23)22-12-9-8-10-13-22/h8-18,23-24H,5-7,19H2,1-4H3/b14-11+.
What are the key properties of dimethyl 6-[(E)-hex-1-enyl]-3-(4-methylphenyl)-2-phenyloxazinane-4,4-dicarboxylate?
dimethyl 6-[(E)-hex-1-enyl]-3-(4-methylphenyl)-2-phenyloxazinane-4,4-dicarboxylate has a molecular weight of 451.56 g/mol, XLogP of 5.33, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-[(E)-hex-1-enyl]-3-(4-methylphenyl)-2-phenyloxazinane-4,4-dicarboxylate is sourced from PubChem (CID 102143488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).