1-[2-[4,4-bis(ethoxycarbonyl)hept-6-en-1-ynyl]phenyl]-N-[(1S,2R)-2-phenylcyclohexyl]methanimine oxide

C32H37NO5 — CID 139254357

IUPAC1-[2-[4,4-bis(ethoxycarbonyl)hept-6-en-1-ynyl]phenyl]-N-[(1S,2R)-2-phenylcyclohexyl]methanimine oxide
SMILESC=CCC(CC#Cc1ccccc1/C=[N+](\[O-])[C@H]1CCCC[C@@H]1c1ccccc1)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C32H37NO5/c1-4-22-32(30(34)37-5-2,31(35)38-6-3)23-14-19-25-15-10-11-18-27(25)24-33(36)29-21-13-12-20-28(29)26-16-8-7-9-17-26/h4,7-11,15-18,24,28-29H,1,5-6,12-13,20-23H2,2-3H3/b33-24-/t28-,29+/m1/s1
InChIKeyXRTUTAOERLNEFY-OEWCXFKKSA-N
MW515.65 g/mol
LogP5.77
Rot. Bonds10

About 1-[2-[4,4-bis(ethoxycarbonyl)hept-6-en-1-ynyl]phenyl]-N-[(1S,2R)-2-phenylcyclohexyl]methanimine oxide

1-[2-[4,4-bis(ethoxycarbonyl)hept-6-en-1-ynyl]phenyl]-N-[(1S,2R)-2-phenylcyclohexyl]methanimine oxide (PubChem CID 139254357) has the molecular formula C32H37NO5 and a molecular weight of 515.65 g/mol. Its IUPAC name is 1-[2-[4,4-bis(ethoxycarbonyl)hept-6-en-1-ynyl]phenyl]-N-[(1S,2R)-2-phenylcyclohexyl]methanimine oxide.

Molecular Properties

Compound Name1-[2-[4,4-bis(ethoxycarbonyl)hept-6-en-1-ynyl]phenyl]-N-[(1S,2R)-2-phenylcyclohexyl]methanimine oxide
PubChem CID139254357
Molecular FormulaC32H37NO5
Molecular Weight515.65 g/mol
Exact Mass515.27
IUPAC Name1-[2-[4,4-bis(ethoxycarbonyl)hept-6-en-1-ynyl]phenyl]-N-[(1S,2R)-2-phenylcyclohexyl]methanimine oxide
SMILESC=CCC(CC#Cc1ccccc1/C=[N+](\[O-])[C@H]1CCCC[C@@H]1c1ccccc1)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C32H37NO5/c1-4-22-32(30(34)37-5-2,31(35)38-6-3)23-14-19-25-15-10-11-18-27(25)24-33(36)29-21-13-12-20-28(29)26-16-8-7-9-17-26/h4,7-11,15-18,24,28-29H,1,5-6,12-13,20-23H2,2-3H3/b33-24-/t28-,29+/m1/s1
InChIKeyXRTUTAOERLNEFY-OEWCXFKKSA-N
XLogP5.77
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.65
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-[2-[4,4-bis(ethoxycarbonyl)hept-6-en-1-ynyl]phenyl]-N-(1-phenylethyl)methanimine oxide
CID 139254359
1-[2-[4,4-bis(ethoxycarbonyl)-7-phenylhepta-1,6-diynyl]phenyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]methanimine oxide
CID 139254329
diethyl 2-(4,4-dimethylpent-2-ynyl)-2-[3-(2-formylphenyl)prop-2-ynyl]propanedioate
CID 101374885
diethyl 2-pent-2-ynyl-2-prop-2-enylpropanedioate
CID 10880020
diethyl 2-(5,5-dimethylhex-2-ynyl)-2-prop-2-enylpropanedioate
CID 102185388
dimethyl 2-(3-phenylprop-2-ynyl)-2-prop-2-enylpropanedioate
CID 11196924
diethyl 2-[(7E)-7-(2-phenylaziridin-1-yl)iminohepta-2,3-dienyl]-2-prop-2-enylpropanedioate
CID 177483934
diethyl 2-[3-(2-methylphenyl)prop-2-ynyl]-2-prop-2-ynylpropanedioate
CID 135080070
2-ethoxycarbonyl-2-ethyl-5-phenylpent-4-ynoic acid
CID 103974517
diethyl 2-[(Z)-4-bromobut-2-enyl]-2-(3-phenylprop-2-ynyl)propanedioate
CID 177389121
ethyl (2S)-2-acetyl-2-benzylpent-4-enoate
CID 134961684
ethyl 2-acetyl-2-(3-oxo-3-phenylpropyl)pent-4-enoate
CID 53359657

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4,4-bis(ethoxycarbonyl)hept-6-en-1-ynyl]phenyl]-N-[(1S,2R)-2-phenylcyclohexyl]methanimine oxide?
The IUPAC name of 1-[2-[4,4-bis(ethoxycarbonyl)hept-6-en-1-ynyl]phenyl]-N-[(1S,2R)-2-phenylcyclohexyl]methanimine oxide (CID 139254357) is 1-[2-[4,4-bis(ethoxycarbonyl)hept-6-en-1-ynyl]phenyl]-N-[(1S,2R)-2-phenylcyclohexyl]methanimine oxide.
What is the SMILES notation for 1-[2-[4,4-bis(ethoxycarbonyl)hept-6-en-1-ynyl]phenyl]-N-[(1S,2R)-2-phenylcyclohexyl]methanimine oxide?
The canonical SMILES for 1-[2-[4,4-bis(ethoxycarbonyl)hept-6-en-1-ynyl]phenyl]-N-[(1S,2R)-2-phenylcyclohexyl]methanimine oxide is C=CCC(CC#Cc1ccccc1/C=[N+](\[O-])[C@H]1CCCC[C@@H]1c1ccccc1)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of 1-[2-[4,4-bis(ethoxycarbonyl)hept-6-en-1-ynyl]phenyl]-N-[(1S,2R)-2-phenylcyclohexyl]methanimine oxide?
The InChIKey is XRTUTAOERLNEFY-OEWCXFKKSA-N. The full InChI is InChI=1S/C32H37NO5/c1-4-22-32(30(34)37-5-2,31(35)38-6-3)23-14-19-25-15-10-11-18-27(25)24-33(36)29-21-13-12-20-28(29)26-16-8-7-9-17-26/h4,7-11,15-18,24,28-29H,1,5-6,12-13,20-23H2,2-3H3/b33-24-/t28-,29+/m1/s1.
What are the key properties of 1-[2-[4,4-bis(ethoxycarbonyl)hept-6-en-1-ynyl]phenyl]-N-[(1S,2R)-2-phenylcyclohexyl]methanimine oxide?
1-[2-[4,4-bis(ethoxycarbonyl)hept-6-en-1-ynyl]phenyl]-N-[(1S,2R)-2-phenylcyclohexyl]methanimine oxide has a molecular weight of 515.65 g/mol, XLogP of 5.77, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4,4-bis(ethoxycarbonyl)hept-6-en-1-ynyl]phenyl]-N-[(1S,2R)-2-phenylcyclohexyl]methanimine oxide is sourced from PubChem (CID 139254357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).