[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] pentanoate

C14H17NO5 — CID 19184236

IUPAC[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] pentanoate
SMILESCCCCC(=O)Oc1ccc(/C=C/[N+](=O)[O-])cc1OC
InChIInChI=1S/C14H17NO5/c1-3-4-5-14(16)20-12-7-6-11(8-9-15(17)18)10-13(12)19-2/h6-10H,3-5H2,1-2H3/b9-8+
InChIKeyAGEOSKPPNMIFFR-CMDGGOBGSA-N
MW279.29 g/mol
LogP3.04
Rot. Bonds7

About [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] pentanoate

[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] pentanoate (PubChem CID 19184236) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] pentanoate.

Molecular Properties

Compound Name[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] pentanoate
PubChem CID19184236
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] pentanoate
SMILESCCCCC(=O)Oc1ccc(/C=C/[N+](=O)[O-])cc1OC
InChIInChI=1S/C14H17NO5/c1-3-4-5-14(16)20-12-7-6-11(8-9-15(17)18)10-13(12)19-2/h6-10H,3-5H2,1-2H3/b9-8+
InChIKeyAGEOSKPPNMIFFR-CMDGGOBGSA-N
XLogP3.04
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3-(4-methylphenyl)propanoate
CID 19220605
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3-(4-ethoxyphenyl)propanoate
CID 19226161
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] (E)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enoate
CID 19170382
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3-(4-propan-2-ylphenyl)propanoate
CID 19221605
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] (E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 19184916
1-heptoxy-2-methoxy-4-[(E)-2-nitroethenyl]benzene
CID 19170401
1,2-dimethoxy-4-[(E)-2-nitroethenyl]benzene
CID 709688
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-(2-ethoxyphenoxy)acetate
CID 19177569
[4-[(1E,4E)-5-(4-decanoyloxy-3-methoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenyl] decanoate
CID 118729820
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate
CID 19206078
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-(3,5-dimethylphenoxy)acetate
CID 19170392
[4-[(1E,6E)-7-(4-hexadecanoyloxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] hexadecanoate
CID 10079252

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] pentanoate?
The IUPAC name of [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] pentanoate (CID 19184236) is [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] pentanoate.
What is the SMILES notation for [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] pentanoate?
The canonical SMILES for [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] pentanoate is CCCCC(=O)Oc1ccc(/C=C/[N+](=O)[O-])cc1OC.
What is the InChIKey of [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] pentanoate?
The InChIKey is AGEOSKPPNMIFFR-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H17NO5/c1-3-4-5-14(16)20-12-7-6-11(8-9-15(17)18)10-13(12)19-2/h6-10H,3-5H2,1-2H3/b9-8+.
What are the key properties of [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] pentanoate?
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] pentanoate has a molecular weight of 279.29 g/mol, XLogP of 3.04, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] pentanoate is sourced from PubChem (CID 19184236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).