1-[2-[4,4-bis(ethoxycarbonyl)-7-phenylhepta-1,6-diynyl]phenyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]methanimine oxide

C34H32N2O7 — CID 139254329

IUPAC1-[2-[4,4-bis(ethoxycarbonyl)-7-phenylhepta-1,6-diynyl]phenyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]methanimine oxide
SMILESCCOC(=O)C(CC#Cc1ccccc1)(CC#Cc1ccccc1/C=[N+](\[O-])[C@@H](C)c1ccc([N+](=O)[O-])cc1)C(=O)OCC
InChIInChI=1S/C34H32N2O7/c1-4-42-32(37)34(33(38)43-5-2,23-11-15-27-13-7-6-8-14-27)24-12-18-29-16-9-10-17-30(29)25-35(39)26(3)28-19-21-31(22-20-28)36(40)41/h6-10,13-14,16-17,19-22,25-26H,4-5,23-24H2,1-3H3/b35-25-/t26-/m0/s1
InChIKeyBJFKDGMAFOYWPO-DYRFDQPQSA-N
MW580.64 g/mol
LogP5.58
Rot. Bonds10

About 1-[2-[4,4-bis(ethoxycarbonyl)-7-phenylhepta-1,6-diynyl]phenyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]methanimine oxide

1-[2-[4,4-bis(ethoxycarbonyl)-7-phenylhepta-1,6-diynyl]phenyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]methanimine oxide (PubChem CID 139254329) has the molecular formula C34H32N2O7 and a molecular weight of 580.64 g/mol. Its IUPAC name is 1-[2-[4,4-bis(ethoxycarbonyl)-7-phenylhepta-1,6-diynyl]phenyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]methanimine oxide.

Molecular Properties

Compound Name1-[2-[4,4-bis(ethoxycarbonyl)-7-phenylhepta-1,6-diynyl]phenyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]methanimine oxide
PubChem CID139254329
Molecular FormulaC34H32N2O7
Molecular Weight580.64 g/mol
Exact Mass580.22
IUPAC Name1-[2-[4,4-bis(ethoxycarbonyl)-7-phenylhepta-1,6-diynyl]phenyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]methanimine oxide
SMILESCCOC(=O)C(CC#Cc1ccccc1)(CC#Cc1ccccc1/C=[N+](\[O-])[C@@H](C)c1ccc([N+](=O)[O-])cc1)C(=O)OCC
InChIInChI=1S/C34H32N2O7/c1-4-42-32(37)34(33(38)43-5-2,23-11-15-27-13-7-6-8-14-27)24-12-18-29-16-9-10-17-30(29)25-35(39)26(3)28-19-21-31(22-20-28)36(40)41/h6-10,13-14,16-17,19-22,25-26H,4-5,23-24H2,1-3H3/b35-25-/t26-/m0/s1
InChIKeyBJFKDGMAFOYWPO-DYRFDQPQSA-N
XLogP5.58
TPSA121.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.64
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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
diethyl 2-(4,4-dimethylpent-2-ynyl)-2-[3-(2-formylphenyl)prop-2-ynyl]propanedioate
CID 101374885
2-ethoxycarbonyl-2-ethyl-5-phenylpent-4-ynoic acid
CID 103974517
diethyl 2-[3-(2-methylphenyl)prop-2-ynyl]-2-prop-2-ynylpropanedioate
CID 135080070
ethyl 2-(4-nitrophenyl)-2-phenylacetate
CID 171639560
diethyl 2-[(Z)-4-bromobut-2-enyl]-2-(3-phenylprop-2-ynyl)propanedioate
CID 177389121
1-[2-[4,4-bis(ethoxycarbonyl)hept-6-en-1-ynyl]phenyl]-N-[(1S,2R)-2-phenylcyclohexyl]methanimine oxide
CID 139254357
ethyl 2-cyano-2-methyl-5-phenylpent-4-ynoate
CID 114290148
diethyl 2-formamido-2-(3-phenylprop-2-ynyl)propanedioate
CID 131843012
dimethyl 2-[3-(2-ethynylphenyl)prop-2-ynyl]-2-(3-phenylprop-2-ynyl)propanedioate
CID 102296955
2-ethoxy-2-oxo-N-[(1R)-1-phenylethyl]ethanimine oxide
CID 11148746
diethyl 2-[2-(4-nitrophenyl)ethyl]-2-propylpropanedioate
CID 10498116

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4,4-bis(ethoxycarbonyl)-7-phenylhepta-1,6-diynyl]phenyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]methanimine oxide?
The IUPAC name of 1-[2-[4,4-bis(ethoxycarbonyl)-7-phenylhepta-1,6-diynyl]phenyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]methanimine oxide (CID 139254329) is 1-[2-[4,4-bis(ethoxycarbonyl)-7-phenylhepta-1,6-diynyl]phenyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]methanimine oxide.
What is the SMILES notation for 1-[2-[4,4-bis(ethoxycarbonyl)-7-phenylhepta-1,6-diynyl]phenyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]methanimine oxide?
The canonical SMILES for 1-[2-[4,4-bis(ethoxycarbonyl)-7-phenylhepta-1,6-diynyl]phenyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]methanimine oxide is CCOC(=O)C(CC#Cc1ccccc1)(CC#Cc1ccccc1/C=[N+](\[O-])[C@@H](C)c1ccc([N+](=O)[O-])cc1)C(=O)OCC.
What is the InChIKey of 1-[2-[4,4-bis(ethoxycarbonyl)-7-phenylhepta-1,6-diynyl]phenyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]methanimine oxide?
The InChIKey is BJFKDGMAFOYWPO-DYRFDQPQSA-N. The full InChI is InChI=1S/C34H32N2O7/c1-4-42-32(37)34(33(38)43-5-2,23-11-15-27-13-7-6-8-14-27)24-12-18-29-16-9-10-17-30(29)25-35(39)26(3)28-19-21-31(22-20-28)36(40)41/h6-10,13-14,16-17,19-22,25-26H,4-5,23-24H2,1-3H3/b35-25-/t26-/m0/s1.
What are the key properties of 1-[2-[4,4-bis(ethoxycarbonyl)-7-phenylhepta-1,6-diynyl]phenyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]methanimine oxide?
1-[2-[4,4-bis(ethoxycarbonyl)-7-phenylhepta-1,6-diynyl]phenyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]methanimine oxide has a molecular weight of 580.64 g/mol, XLogP of 5.58, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4,4-bis(ethoxycarbonyl)-7-phenylhepta-1,6-diynyl]phenyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]methanimine oxide is sourced from PubChem (CID 139254329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).