1-[(E)-1-methoxyicos-1-enyl]-2-nitrobenzene

C27H45NO3 — CID 102420853

IUPAC1-[(E)-1-methoxyicos-1-enyl]-2-nitrobenzene
SMILESCCCCCCCCCCCCCCCCCC/C=C(/OC)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C27H45NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-27(31-2)25-22-20-21-23-26(25)28(29)30/h20-24H,3-19H2,1-2H3/b27-24+
InChIKeyKWYGKBMXVKVIKY-SOYKGTTHSA-N
MW431.66 g/mol
LogP9.23
Rot. Bonds20

About 1-[(E)-1-methoxyicos-1-enyl]-2-nitrobenzene

1-[(E)-1-methoxyicos-1-enyl]-2-nitrobenzene (PubChem CID 102420853) has the molecular formula C27H45NO3 and a molecular weight of 431.66 g/mol. Its IUPAC name is 1-[(E)-1-methoxyicos-1-enyl]-2-nitrobenzene.

Molecular Properties

Compound Name1-[(E)-1-methoxyicos-1-enyl]-2-nitrobenzene
PubChem CID102420853
Molecular FormulaC27H45NO3
Molecular Weight431.66 g/mol
Exact Mass431.34
IUPAC Name1-[(E)-1-methoxyicos-1-enyl]-2-nitrobenzene
SMILESCCCCCCCCCCCCCCCCCC/C=C(/OC)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C27H45NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-27(31-2)25-22-20-21-23-26(25)28(29)30/h20-24H,3-19H2,1-2H3/b27-24+
InChIKeyKWYGKBMXVKVIKY-SOYKGTTHSA-N
XLogP9.23
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.66
LogP ≤ 59.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 174285873
decyl 2-nitrobenzenecarboximidate
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CID 86091351
methyl 5-(2-nitrophenyl)-5-oxopentanoate
CID 67958165
methyl 2-dec-3-en-3-ylbenzoate
CID 175099325
(2-nitrophenyl) hexadecanoate
CID 4072416
N-(heptylcarbamothioyl)-2-nitrobenzamide
CID 3498577
(2-nitrophenyl)-phenylmethanone;pentanal
CID 174293543
2-methyl-3-nitro-N-nonylbenzamide
CID 4171333
1-(2-nitrophenyl)but-1-en-1-amine
CID 174514622
2,6-dinitro-N-[(Z)-nonylideneamino]aniline
CID 11438649
N-[(4-hexoxyphenyl)carbamothioyl]-2-nitrobenzamide
CID 4939449

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1-methoxyicos-1-enyl]-2-nitrobenzene?
The IUPAC name of 1-[(E)-1-methoxyicos-1-enyl]-2-nitrobenzene (CID 102420853) is 1-[(E)-1-methoxyicos-1-enyl]-2-nitrobenzene.
What is the SMILES notation for 1-[(E)-1-methoxyicos-1-enyl]-2-nitrobenzene?
The canonical SMILES for 1-[(E)-1-methoxyicos-1-enyl]-2-nitrobenzene is CCCCCCCCCCCCCCCCCC/C=C(/OC)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-[(E)-1-methoxyicos-1-enyl]-2-nitrobenzene?
The InChIKey is KWYGKBMXVKVIKY-SOYKGTTHSA-N. The full InChI is InChI=1S/C27H45NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-27(31-2)25-22-20-21-23-26(25)28(29)30/h20-24H,3-19H2,1-2H3/b27-24+.
What are the key properties of 1-[(E)-1-methoxyicos-1-enyl]-2-nitrobenzene?
1-[(E)-1-methoxyicos-1-enyl]-2-nitrobenzene has a molecular weight of 431.66 g/mol, XLogP of 9.23, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1-methoxyicos-1-enyl]-2-nitrobenzene is sourced from PubChem (CID 102420853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).