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

C28H31NO5 — CID 139254359

IUPAC1-[2-[4,4-bis(ethoxycarbonyl)hept-6-en-1-ynyl]phenyl]-N-(1-phenylethyl)methanimine oxide
SMILESC=CCC(CC#Cc1ccccc1/C=[N+](\[O-])C(C)c1ccccc1)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C28H31NO5/c1-5-19-28(26(30)33-6-2,27(31)34-7-3)20-13-18-24-16-11-12-17-25(24)21-29(32)22(4)23-14-9-8-10-15-23/h5,8-12,14-17,21-22H,1,6-7,19-20H2,2-4H3/b29-21-
InChIKeyNGBLMVUGUXPRCM-ANYBSYGZSA-N
MW461.56 g/mol
LogP4.81
Rot. Bonds10

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

1-[2-[4,4-bis(ethoxycarbonyl)hept-6-en-1-ynyl]phenyl]-N-(1-phenylethyl)methanimine oxide (PubChem CID 139254359) has the molecular formula C28H31NO5 and a molecular weight of 461.56 g/mol. Its IUPAC name is 1-[2-[4,4-bis(ethoxycarbonyl)hept-6-en-1-ynyl]phenyl]-N-(1-phenylethyl)methanimine oxide.

Molecular Properties

Compound Name1-[2-[4,4-bis(ethoxycarbonyl)hept-6-en-1-ynyl]phenyl]-N-(1-phenylethyl)methanimine oxide
PubChem CID139254359
Molecular FormulaC28H31NO5
Molecular Weight461.56 g/mol
Exact Mass461.22
IUPAC Name1-[2-[4,4-bis(ethoxycarbonyl)hept-6-en-1-ynyl]phenyl]-N-(1-phenylethyl)methanimine oxide
SMILESC=CCC(CC#Cc1ccccc1/C=[N+](\[O-])C(C)c1ccccc1)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C28H31NO5/c1-5-19-28(26(30)33-6-2,27(31)34-7-3)20-13-18-24-16-11-12-17-25(24)21-29(32)22(4)23-14-9-8-10-15-23/h5,8-12,14-17,21-22H,1,6-7,19-20H2,2-4H3/b29-21-
InChIKeyNGBLMVUGUXPRCM-ANYBSYGZSA-N
XLogP4.81
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 54.81
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)-7-phenylhepta-1,6-diynyl]phenyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]methanimine oxide
CID 139254329
1-[2-[4,4-bis(ethoxycarbonyl)hept-6-en-1-ynyl]phenyl]-N-[(1S,2R)-2-phenylcyclohexyl]methanimine oxide
CID 139254357
diethyl 2-(4,4-dimethylpent-2-ynyl)-2-[3-(2-formylphenyl)prop-2-ynyl]propanedioate
CID 101374885
dimethyl 2-(3-phenylprop-2-ynyl)-2-prop-2-enylpropanedioate
CID 11196924
diethyl 2-pent-2-ynyl-2-prop-2-enylpropanedioate
CID 10880020
2-ethoxy-2-oxo-N-[(1R)-1-phenylethyl]ethanimine oxide
CID 11148746
diethyl 2-[(Z)-4-bromobut-2-enyl]-2-(3-phenylprop-2-ynyl)propanedioate
CID 177389121
diethyl 2-(5,5-dimethylhex-2-ynyl)-2-prop-2-enylpropanedioate
CID 102185388
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-but-3-enyl-2-[3-(2-formylnaphthalen-1-yl)prop-2-ynyl]propanedioate
CID 142702243
ethyl (2S)-2-acetyl-2-benzylpent-4-enoate
CID 134961684

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4,4-bis(ethoxycarbonyl)hept-6-en-1-ynyl]phenyl]-N-(1-phenylethyl)methanimine oxide?
The IUPAC name of 1-[2-[4,4-bis(ethoxycarbonyl)hept-6-en-1-ynyl]phenyl]-N-(1-phenylethyl)methanimine oxide (CID 139254359) is 1-[2-[4,4-bis(ethoxycarbonyl)hept-6-en-1-ynyl]phenyl]-N-(1-phenylethyl)methanimine oxide.
What is the SMILES notation for 1-[2-[4,4-bis(ethoxycarbonyl)hept-6-en-1-ynyl]phenyl]-N-(1-phenylethyl)methanimine oxide?
The canonical SMILES for 1-[2-[4,4-bis(ethoxycarbonyl)hept-6-en-1-ynyl]phenyl]-N-(1-phenylethyl)methanimine oxide is C=CCC(CC#Cc1ccccc1/C=[N+](\[O-])C(C)c1ccccc1)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of 1-[2-[4,4-bis(ethoxycarbonyl)hept-6-en-1-ynyl]phenyl]-N-(1-phenylethyl)methanimine oxide?
The InChIKey is NGBLMVUGUXPRCM-ANYBSYGZSA-N. The full InChI is InChI=1S/C28H31NO5/c1-5-19-28(26(30)33-6-2,27(31)34-7-3)20-13-18-24-16-11-12-17-25(24)21-29(32)22(4)23-14-9-8-10-15-23/h5,8-12,14-17,21-22H,1,6-7,19-20H2,2-4H3/b29-21-.
What are the key properties of 1-[2-[4,4-bis(ethoxycarbonyl)hept-6-en-1-ynyl]phenyl]-N-(1-phenylethyl)methanimine oxide?
1-[2-[4,4-bis(ethoxycarbonyl)hept-6-en-1-ynyl]phenyl]-N-(1-phenylethyl)methanimine oxide has a molecular weight of 461.56 g/mol, XLogP of 4.81, 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-(1-phenylethyl)methanimine oxide is sourced from PubChem (CID 139254359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).