N-[5-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-nitrophenyl]-6-[1-[(4-methoxyphenyl)methyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]hexanamide

C34H38N4O5 — CID 143414725

IUPACN-[5-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-nitrophenyl]-6-[1-[(4-methoxyphenyl)methyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]hexanamide
SMILESC/C=C\C=C(/C)c1ccc([N+](=O)[O-])c(NC(=O)CCCCCC2C(=O)Nc3ccccc3N2Cc2ccc(OC)cc2)c1
InChIInChI=1S/C34H38N4O5/c1-4-5-11-24(2)26-18-21-31(38(41)42)29(22-26)35-33(39)15-8-6-7-14-32-34(40)36-28-12-9-10-13-30(28)37(32)23-25-16-19-27(43-3)20-17-25/h4-5,9-13,16-22,32H,6-8,14-15,23H2,1-3H3,(H,35,39)(H,36,40)/b5-4-,24-11+
InChIKeyMNDJJINRXFTCPT-QVCVUPFASA-N
MW582.70 g/mol
LogP7.50
Rot. Bonds13

About N-[5-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-nitrophenyl]-6-[1-[(4-methoxyphenyl)methyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]hexanamide

N-[5-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-nitrophenyl]-6-[1-[(4-methoxyphenyl)methyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]hexanamide (PubChem CID 143414725) has the molecular formula C34H38N4O5 and a molecular weight of 582.70 g/mol. Its IUPAC name is N-[5-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-nitrophenyl]-6-[1-[(4-methoxyphenyl)methyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]hexanamide.

Molecular Properties

Compound NameN-[5-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-nitrophenyl]-6-[1-[(4-methoxyphenyl)methyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]hexanamide
PubChem CID143414725
Molecular FormulaC34H38N4O5
Molecular Weight582.70 g/mol
Exact Mass582.28
IUPAC NameN-[5-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-nitrophenyl]-6-[1-[(4-methoxyphenyl)methyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]hexanamide
SMILESC/C=C\C=C(/C)c1ccc([N+](=O)[O-])c(NC(=O)CCCCCC2C(=O)Nc3ccccc3N2Cc2ccc(OC)cc2)c1
InChIInChI=1S/C34H38N4O5/c1-4-5-11-24(2)26-18-21-31(38(41)42)29(22-26)35-33(39)15-8-6-7-14-32-34(40)36-28-12-9-10-13-30(28)37(32)23-25-16-19-27(43-3)20-17-25/h4-5,9-13,16-22,32H,6-8,14-15,23H2,1-3H3,(H,35,39)(H,36,40)/b5-4-,24-11+
InChIKeyMNDJJINRXFTCPT-QVCVUPFASA-N
XLogP7.50
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.70
LogP ≤ 57.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminophenyl)-6-[1-[(4-methoxyphenyl)methyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]hexanamide
CID 16661310
N-(4-methoxyphenyl)-2-[(2S)-1-(3-nitrobenzoyl)-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide
CID 34307419
4-[[2-[(4-fluorophenyl)methyl]-3-oxo-2,4-dihydroquinoxalin-1-yl]methyl]-N-hydroxybenzamide
CID 73300935
N-(2-methoxy-4-nitrophenyl)-2-[(2R)-1-[2-(4-methylanilino)-2-oxoethyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide
CID 26888149
N-(2,4-dimethoxyphenyl)-4-(2-nitrophenoxy)butanamide
CID 84549588
1-[(4-fluorophenyl)methyl]-N-(4-methoxy-2-nitrophenyl)-6-oxopyridine-3-carboxamide
CID 110382384
N-(4-methoxy-2-nitrophenyl)-2-naphthalen-2-ylacetamide
CID 16849665
ethyl 4-nitro-3-(3-phenylpropanoylamino)benzoate
CID 18315524
(2S)-2-benzyl-1-[(3-methoxyphenyl)methyl]-3-oxo-2,4-dihydroquinoxaline-6-carboxamide
CID 10739812
2-[1-(benzenesulfonyl)-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-(4-methyl-2-nitrophenyl)acetamide
CID 21204405
[2-(5-methoxy-2-nitroanilino)-2-oxoethyl] (3S)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124579936
5-chloro-N-(2-nitrophenyl)pentanamide
CID 43699352

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-nitrophenyl]-6-[1-[(4-methoxyphenyl)methyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]hexanamide?
The IUPAC name of N-[5-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-nitrophenyl]-6-[1-[(4-methoxyphenyl)methyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]hexanamide (CID 143414725) is N-[5-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-nitrophenyl]-6-[1-[(4-methoxyphenyl)methyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]hexanamide.
What is the SMILES notation for N-[5-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-nitrophenyl]-6-[1-[(4-methoxyphenyl)methyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]hexanamide?
The canonical SMILES for N-[5-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-nitrophenyl]-6-[1-[(4-methoxyphenyl)methyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]hexanamide is C/C=C\C=C(/C)c1ccc([N+](=O)[O-])c(NC(=O)CCCCCC2C(=O)Nc3ccccc3N2Cc2ccc(OC)cc2)c1.
What is the InChIKey of N-[5-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-nitrophenyl]-6-[1-[(4-methoxyphenyl)methyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]hexanamide?
The InChIKey is MNDJJINRXFTCPT-QVCVUPFASA-N. The full InChI is InChI=1S/C34H38N4O5/c1-4-5-11-24(2)26-18-21-31(38(41)42)29(22-26)35-33(39)15-8-6-7-14-32-34(40)36-28-12-9-10-13-30(28)37(32)23-25-16-19-27(43-3)20-17-25/h4-5,9-13,16-22,32H,6-8,14-15,23H2,1-3H3,(H,35,39)(H,36,40)/b5-4-,24-11+.
What are the key properties of N-[5-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-nitrophenyl]-6-[1-[(4-methoxyphenyl)methyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]hexanamide?
N-[5-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-nitrophenyl]-6-[1-[(4-methoxyphenyl)methyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]hexanamide has a molecular weight of 582.70 g/mol, XLogP of 7.50, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-nitrophenyl]-6-[1-[(4-methoxyphenyl)methyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]hexanamide is sourced from PubChem (CID 143414725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).