11-[4-[2-(4-nitrophenyl)ethenyl]phenoxy]undecyl 2-methylprop-2-enoate

C29H37NO5 — CID 54394617

IUPAC11-[4-[2-(4-nitrophenyl)ethenyl]phenoxy]undecyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCCCCCCOc1ccc(C=Cc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C29H37NO5/c1-24(2)29(31)35-23-11-9-7-5-3-4-6-8-10-22-34-28-20-16-26(17-21-28)13-12-25-14-18-27(19-15-25)30(32)33/h12-21H,1,3-11,22-23H2,2H3
InChIKeyVJBKDOMGNSOHLA-UHFFFAOYSA-N
MW479.62 g/mol
LogP7.77
Rot. Bonds17

About 11-[4-[2-(4-nitrophenyl)ethenyl]phenoxy]undecyl 2-methylprop-2-enoate

11-[4-[2-(4-nitrophenyl)ethenyl]phenoxy]undecyl 2-methylprop-2-enoate (PubChem CID 54394617) has the molecular formula C29H37NO5 and a molecular weight of 479.62 g/mol. Its IUPAC name is 11-[4-[2-(4-nitrophenyl)ethenyl]phenoxy]undecyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name11-[4-[2-(4-nitrophenyl)ethenyl]phenoxy]undecyl 2-methylprop-2-enoate
PubChem CID54394617
Molecular FormulaC29H37NO5
Molecular Weight479.62 g/mol
Exact Mass479.27
IUPAC Name11-[4-[2-(4-nitrophenyl)ethenyl]phenoxy]undecyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCCCCCCOc1ccc(C=Cc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C29H37NO5/c1-24(2)29(31)35-23-11-9-7-5-3-4-6-8-10-22-34-28-20-16-26(17-21-28)13-12-25-14-18-27(19-15-25)30(32)33/h12-21H,1,3-11,22-23H2,2H3
InChIKeyVJBKDOMGNSOHLA-UHFFFAOYSA-N
XLogP7.77
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.62
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

7-[4-[2-(4-nitrophenyl)ethenyl]anilino]heptyl 2-methylprop-2-enoate
CID 67899243
6-[N-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]anilino]hexyl 2-methylprop-2-enoate
CID 19836361
5-[4-[(E)-2-(4-butylphenyl)ethenyl]phenoxy]pentyl 2-methylprop-2-enoate
CID 102431261
4-[4-[(E)-2-(4-butylphenyl)ethenyl]phenoxy]butyl 2-methylprop-2-enoate
CID 102431259
6-[4-(3-hexadecoxy-3-oxoprop-1-enyl)phenoxy]hexyl 2-methylprop-2-enoate
CID 67323709
6-[4-(3-oxo-3-pentoxyprop-1-enyl)phenoxy]hexyl 2-methylprop-2-enoate
CID 67323026
5-[4-[4-[5-(2-methylprop-2-enoyloxy)pentoxy]phenyl]phenoxy]pentyl 2-methylprop-2-enoate
CID 118286214
6-[4-[4-[6-[4-[(E)-2-pyridin-2-ylethenyl]phenoxy]hexoxy]phenyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 101112542
6-[4-[(E)-3-(4-methoxyphenoxy)-3-oxoprop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 100959401
5-[4-[(E)-2-[4-(2-phenyl-4-pyridinyl)phenyl]ethenyl]phenoxy]pentyl 2-methylprop-2-enoate
CID 150003736
2-[(E)-3-(4-dodecoxyphenyl)prop-2-enoyl]oxyethyl 2-methylprop-2-enoate
CID 12637024
2-[(E)-3-(4-tetradecoxyphenyl)prop-2-enoyl]oxyethyl 2-methylprop-2-enoate
CID 153307176

Frequently Asked Questions

What is the IUPAC name of 11-[4-[2-(4-nitrophenyl)ethenyl]phenoxy]undecyl 2-methylprop-2-enoate?
The IUPAC name of 11-[4-[2-(4-nitrophenyl)ethenyl]phenoxy]undecyl 2-methylprop-2-enoate (CID 54394617) is 11-[4-[2-(4-nitrophenyl)ethenyl]phenoxy]undecyl 2-methylprop-2-enoate.
What is the SMILES notation for 11-[4-[2-(4-nitrophenyl)ethenyl]phenoxy]undecyl 2-methylprop-2-enoate?
The canonical SMILES for 11-[4-[2-(4-nitrophenyl)ethenyl]phenoxy]undecyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCCCCCCCOc1ccc(C=Cc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 11-[4-[2-(4-nitrophenyl)ethenyl]phenoxy]undecyl 2-methylprop-2-enoate?
The InChIKey is VJBKDOMGNSOHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37NO5/c1-24(2)29(31)35-23-11-9-7-5-3-4-6-8-10-22-34-28-20-16-26(17-21-28)13-12-25-14-18-27(19-15-25)30(32)33/h12-21H,1,3-11,22-23H2,2H3.
What are the key properties of 11-[4-[2-(4-nitrophenyl)ethenyl]phenoxy]undecyl 2-methylprop-2-enoate?
11-[4-[2-(4-nitrophenyl)ethenyl]phenoxy]undecyl 2-methylprop-2-enoate has a molecular weight of 479.62 g/mol, XLogP of 7.77, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-[2-(4-nitrophenyl)ethenyl]phenoxy]undecyl 2-methylprop-2-enoate is sourced from PubChem (CID 54394617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).