methyl (2E,6E)-7-[(8E)-8-methoxyimino-6,7-dihydro-5H-naphthalen-1-yl]hepta-2,6-dienoate

C19H23NO3 — CID 51041194

IUPACmethyl (2E,6E)-7-[(8E)-8-methoxyimino-6,7-dihydro-5H-naphthalen-1-yl]hepta-2,6-dienoate
SMILESCO/N=C1\CCCc2cccc(/C=C/CC/C=C/C(=O)OC)c21
InChIInChI=1S/C19H23NO3/c1-22-18(21)14-6-4-3-5-9-15-10-7-11-16-12-8-13-17(19(15)16)20-23-2/h5-7,9-11,14H,3-4,8,12-13H2,1-2H3/b9-5+,14-6+,20-17+
InChIKeyGYSKCAAOKVIDLU-MLSDZBQASA-N
MW313.40 g/mol
LogP3.90
Rot. Bonds6

About methyl (2E,6E)-7-[(8E)-8-methoxyimino-6,7-dihydro-5H-naphthalen-1-yl]hepta-2,6-dienoate

methyl (2E,6E)-7-[(8E)-8-methoxyimino-6,7-dihydro-5H-naphthalen-1-yl]hepta-2,6-dienoate (PubChem CID 51041194) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is methyl (2E,6E)-7-[(8E)-8-methoxyimino-6,7-dihydro-5H-naphthalen-1-yl]hepta-2,6-dienoate.

Molecular Properties

Compound Namemethyl (2E,6E)-7-[(8E)-8-methoxyimino-6,7-dihydro-5H-naphthalen-1-yl]hepta-2,6-dienoate
PubChem CID51041194
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Namemethyl (2E,6E)-7-[(8E)-8-methoxyimino-6,7-dihydro-5H-naphthalen-1-yl]hepta-2,6-dienoate
SMILESCO/N=C1\CCCc2cccc(/C=C/CC/C=C/C(=O)OC)c21
InChIInChI=1S/C19H23NO3/c1-22-18(21)14-6-4-3-5-9-15-10-7-11-16-12-8-13-17(19(15)16)20-23-2/h5-7,9-11,14H,3-4,8,12-13H2,1-2H3/b9-5+,14-6+,20-17+
InChIKeyGYSKCAAOKVIDLU-MLSDZBQASA-N
XLogP3.90
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (2E,6E)-7-[(8E)-8-methoxyimino-6,7-dihydro-5H-naphthalen-1-yl]hepta-2,6-dienoate 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

[(8E)-8-methoxyimino-6,7-dihydro-5H-naphthalen-1-yl] benzoate
CID 135016438
methyl (E)-3-[(E)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]oxyprop-2-enoate
CID 11821314
dimethyl (E)-2-[(8-oxo-6,7-dihydro-5H-naphthalen-1-yl)amino]but-2-enedioate
CID 168569548
methyl 3-(1,2,3,4-tetrahydroisoquinolin-5-yl)prop-2-enoate
CID 169479132
tert-butyl 8-(3-methoxy-3-oxoprop-1-enyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 68523765
methyl (E)-5-phenylsulfanylpent-2-enoate
CID 15864765
methyl 3-(1,2-dihydroacenaphthylen-5-yl)prop-2-enoate
CID 169479674
methyl (E)-6-oxohex-2-enoate
CID 11804854
methyl 3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)prop-2-enoate
CID 79896178
methyl 5-[benzyl(methyl)amino]pent-2-enoate
CID 59035143
methyl 2-[(E)-4-hydroxybut-1-enyl]benzoate
CID 135084302
dimethyl (2E,5E)-hepta-2,5-dienedioate
CID 23523209

Frequently Asked Questions

What is the IUPAC name of methyl (2E,6E)-7-[(8E)-8-methoxyimino-6,7-dihydro-5H-naphthalen-1-yl]hepta-2,6-dienoate?
The IUPAC name of methyl (2E,6E)-7-[(8E)-8-methoxyimino-6,7-dihydro-5H-naphthalen-1-yl]hepta-2,6-dienoate (CID 51041194) is methyl (2E,6E)-7-[(8E)-8-methoxyimino-6,7-dihydro-5H-naphthalen-1-yl]hepta-2,6-dienoate.
What is the SMILES notation for methyl (2E,6E)-7-[(8E)-8-methoxyimino-6,7-dihydro-5H-naphthalen-1-yl]hepta-2,6-dienoate?
The canonical SMILES for methyl (2E,6E)-7-[(8E)-8-methoxyimino-6,7-dihydro-5H-naphthalen-1-yl]hepta-2,6-dienoate is CO/N=C1\CCCc2cccc(/C=C/CC/C=C/C(=O)OC)c21.
What is the InChIKey of methyl (2E,6E)-7-[(8E)-8-methoxyimino-6,7-dihydro-5H-naphthalen-1-yl]hepta-2,6-dienoate?
The InChIKey is GYSKCAAOKVIDLU-MLSDZBQASA-N. The full InChI is InChI=1S/C19H23NO3/c1-22-18(21)14-6-4-3-5-9-15-10-7-11-16-12-8-13-17(19(15)16)20-23-2/h5-7,9-11,14H,3-4,8,12-13H2,1-2H3/b9-5+,14-6+,20-17+.
What are the key properties of methyl (2E,6E)-7-[(8E)-8-methoxyimino-6,7-dihydro-5H-naphthalen-1-yl]hepta-2,6-dienoate?
methyl (2E,6E)-7-[(8E)-8-methoxyimino-6,7-dihydro-5H-naphthalen-1-yl]hepta-2,6-dienoate has a molecular weight of 313.40 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,6E)-7-[(8E)-8-methoxyimino-6,7-dihydro-5H-naphthalen-1-yl]hepta-2,6-dienoate is sourced from PubChem (CID 51041194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).