3-[3-methoxy-4-(5-nitrooxypentoxy)phenyl]prop-2-enoic acid

C15H19NO7 — CID 175897427

IUPAC3-[3-methoxy-4-(5-nitrooxypentoxy)phenyl]prop-2-enoic acid
SMILESCOc1cc(C=CC(=O)O)ccc1OCCCCCO[N+](=O)[O-]
InChIInChI=1S/C15H19NO7/c1-21-14-11-12(6-8-15(17)18)5-7-13(14)22-9-3-2-4-10-23-16(19)20/h5-8,11H,2-4,9-10H2,1H3,(H,17,18)
InChIKeyBEXBESSFBNACBZ-UHFFFAOYSA-N
MW325.32 g/mol
LogP2.55
Rot. Bonds11

About 3-[3-methoxy-4-(5-nitrooxypentoxy)phenyl]prop-2-enoic acid

3-[3-methoxy-4-(5-nitrooxypentoxy)phenyl]prop-2-enoic acid (PubChem CID 175897427) has the molecular formula C15H19NO7 and a molecular weight of 325.32 g/mol. Its IUPAC name is 3-[3-methoxy-4-(5-nitrooxypentoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-methoxy-4-(5-nitrooxypentoxy)phenyl]prop-2-enoic acid
PubChem CID175897427
Molecular FormulaC15H19NO7
Molecular Weight325.32 g/mol
Exact Mass325.12
IUPAC Name3-[3-methoxy-4-(5-nitrooxypentoxy)phenyl]prop-2-enoic acid
SMILESCOc1cc(C=CC(=O)O)ccc1OCCCCCO[N+](=O)[O-]
InChIInChI=1S/C15H19NO7/c1-21-14-11-12(6-8-15(17)18)5-7-13(14)22-9-3-2-4-10-23-16(19)20/h5-8,11H,2-4,9-10H2,1H3,(H,17,18)
InChIKeyBEXBESSFBNACBZ-UHFFFAOYSA-N
XLogP2.55
TPSA108.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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

3-(3-methoxy-4-nitrooxyphenyl)prop-2-enoic acid
CID 123996888
3-[3-methoxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]prop-2-enoic acid
CID 77022183
(E)-3-[4-(fluoromethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 168908115
(E)-3-[4-methoxy-3-(2-methoxyethoxy)phenyl]prop-2-enoic acid
CID 29018494
(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoic acid;6-chlorohexyl (E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoate
CID 162255990
3-[3-methoxy-4-[4-(4-methylphenyl)sulfanylbutoxy]phenyl]prop-2-enoic acid
CID 3710207
(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoic acid
CID 20534154
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] (E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 19184916
(E)-3-[4-[2-(2,6-dimethylphenoxy)ethoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 22682975
3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 4652824
1-heptoxy-2-methoxy-4-[(E)-2-nitroethenyl]benzene
CID 19170401
(E)-3-[3-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22681029

Frequently Asked Questions

What is the IUPAC name of 3-[3-methoxy-4-(5-nitrooxypentoxy)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-methoxy-4-(5-nitrooxypentoxy)phenyl]prop-2-enoic acid (CID 175897427) is 3-[3-methoxy-4-(5-nitrooxypentoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-methoxy-4-(5-nitrooxypentoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-methoxy-4-(5-nitrooxypentoxy)phenyl]prop-2-enoic acid is COc1cc(C=CC(=O)O)ccc1OCCCCCO[N+](=O)[O-].
What is the InChIKey of 3-[3-methoxy-4-(5-nitrooxypentoxy)phenyl]prop-2-enoic acid?
The InChIKey is BEXBESSFBNACBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO7/c1-21-14-11-12(6-8-15(17)18)5-7-13(14)22-9-3-2-4-10-23-16(19)20/h5-8,11H,2-4,9-10H2,1H3,(H,17,18).
What are the key properties of 3-[3-methoxy-4-(5-nitrooxypentoxy)phenyl]prop-2-enoic acid?
3-[3-methoxy-4-(5-nitrooxypentoxy)phenyl]prop-2-enoic acid has a molecular weight of 325.32 g/mol, XLogP of 2.55, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methoxy-4-(5-nitrooxypentoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 175897427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).