[3-(4-methoxyphenyl)-2-nitroprop-2-enyl] octadecanoate

C28H45NO5 — CID 70359080

IUPAC[3-(4-methoxyphenyl)-2-nitroprop-2-enyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(=Cc1ccc(OC)cc1)[N+](=O)[O-]
InChIInChI=1S/C28H45NO5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28(30)34-24-26(29(31)32)23-25-19-21-27(33-2)22-20-25/h19-23H,3-18,24H2,1-2H3
InChIKeyUNGNQTGRZYBRMV-UHFFFAOYSA-N
MW475.67 g/mol
LogP8.12
Rot. Bonds21

About [3-(4-methoxyphenyl)-2-nitroprop-2-enyl] octadecanoate

[3-(4-methoxyphenyl)-2-nitroprop-2-enyl] octadecanoate (PubChem CID 70359080) has the molecular formula C28H45NO5 and a molecular weight of 475.67 g/mol. Its IUPAC name is [3-(4-methoxyphenyl)-2-nitroprop-2-enyl] octadecanoate.

Molecular Properties

Compound Name[3-(4-methoxyphenyl)-2-nitroprop-2-enyl] octadecanoate
PubChem CID70359080
Molecular FormulaC28H45NO5
Molecular Weight475.67 g/mol
Exact Mass475.33
IUPAC Name[3-(4-methoxyphenyl)-2-nitroprop-2-enyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(=Cc1ccc(OC)cc1)[N+](=O)[O-]
InChIInChI=1S/C28H45NO5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28(30)34-24-26(29(31)32)23-25-19-21-27(33-2)22-20-25/h19-23H,3-18,24H2,1-2H3
InChIKeyUNGNQTGRZYBRMV-UHFFFAOYSA-N
XLogP8.12
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.67
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

2-[(4-methoxyphenyl)methylidene]octanoic acid
CID 67426612
3-[(4-methoxyphenyl)methylidene]octan-2-one
CID 68526901
1-butoxy-4-[(Z)-2-nitrobut-1-enyl]benzene
CID 55016500
6-O-(4-methoxyphenyl) 1-O-octyl hexanedioate
CID 91712340
1-butoxy-4-(4-methyl-2-nitropent-1-enyl)benzene
CID 76996277
[(E)-3-(4-bromophenyl)-2-nitroprop-2-enyl] acetate
CID 121220146
dodecyl 2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 54088952
decyl 2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 3511303
ethyl 10-(4-methoxyphenyl)decanoate
CID 134946560
4-O-(4-methoxyphenyl) 1-O-nonyl butanedioate
CID 91712260
(4-nitrophenyl) hexacosanoate
CID 10907416
2-undecanoyloxyacetic acid
CID 88767061

Frequently Asked Questions

What is the IUPAC name of [3-(4-methoxyphenyl)-2-nitroprop-2-enyl] octadecanoate?
The IUPAC name of [3-(4-methoxyphenyl)-2-nitroprop-2-enyl] octadecanoate (CID 70359080) is [3-(4-methoxyphenyl)-2-nitroprop-2-enyl] octadecanoate.
What is the SMILES notation for [3-(4-methoxyphenyl)-2-nitroprop-2-enyl] octadecanoate?
The canonical SMILES for [3-(4-methoxyphenyl)-2-nitroprop-2-enyl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCC(=Cc1ccc(OC)cc1)[N+](=O)[O-].
What is the InChIKey of [3-(4-methoxyphenyl)-2-nitroprop-2-enyl] octadecanoate?
The InChIKey is UNGNQTGRZYBRMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45NO5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28(30)34-24-26(29(31)32)23-25-19-21-27(33-2)22-20-25/h19-23H,3-18,24H2,1-2H3.
What are the key properties of [3-(4-methoxyphenyl)-2-nitroprop-2-enyl] octadecanoate?
[3-(4-methoxyphenyl)-2-nitroprop-2-enyl] octadecanoate has a molecular weight of 475.67 g/mol, XLogP of 8.12, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methoxyphenyl)-2-nitroprop-2-enyl] octadecanoate is sourced from PubChem (CID 70359080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).