6-[4-[(Z)-2-cyano-2-(4-hexoxyphenyl)ethenyl]phenoxy]hexyl 3,5-dinitrobenzoate

C34H37N3O8 — CID 59839113

IUPAC6-[4-[(Z)-2-cyano-2-(4-hexoxyphenyl)ethenyl]phenoxy]hexyl 3,5-dinitrobenzoate
SMILESCCCCCCOc1ccc(/C(C#N)=C/c2ccc(OCCCCCCOC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)cc2)cc1
InChIInChI=1S/C34H37N3O8/c1-2-3-4-7-18-44-33-16-12-27(13-17-33)29(25-35)21-26-10-14-32(15-11-26)43-19-8-5-6-9-20-45-34(38)28-22-30(36(39)40)24-31(23-28)37(41)42/h10-17,21-24H,2-9,18-20H2,1H3/b29-21+
InChIKeyYAUKPHUEEZEFJV-XHLNEMQHSA-N
MW615.68 g/mol
LogP8.32
Rot. Bonds19

About 6-[4-[(Z)-2-cyano-2-(4-hexoxyphenyl)ethenyl]phenoxy]hexyl 3,5-dinitrobenzoate

6-[4-[(Z)-2-cyano-2-(4-hexoxyphenyl)ethenyl]phenoxy]hexyl 3,5-dinitrobenzoate (PubChem CID 59839113) has the molecular formula C34H37N3O8 and a molecular weight of 615.68 g/mol. Its IUPAC name is 6-[4-[(Z)-2-cyano-2-(4-hexoxyphenyl)ethenyl]phenoxy]hexyl 3,5-dinitrobenzoate.

Molecular Properties

Compound Name6-[4-[(Z)-2-cyano-2-(4-hexoxyphenyl)ethenyl]phenoxy]hexyl 3,5-dinitrobenzoate
PubChem CID59839113
Molecular FormulaC34H37N3O8
Molecular Weight615.68 g/mol
Exact Mass615.26
IUPAC Name6-[4-[(Z)-2-cyano-2-(4-hexoxyphenyl)ethenyl]phenoxy]hexyl 3,5-dinitrobenzoate
SMILESCCCCCCOc1ccc(/C(C#N)=C/c2ccc(OCCCCCCOC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)cc2)cc1
InChIInChI=1S/C34H37N3O8/c1-2-3-4-7-18-44-33-16-12-27(13-17-33)29(25-35)21-26-10-14-32(15-11-26)43-19-8-5-6-9-20-45-34(38)28-22-30(36(39)40)24-31(23-28)37(41)42/h10-17,21-24H,2-9,18-20H2,1H3/b29-21+
InChIKeyYAUKPHUEEZEFJV-XHLNEMQHSA-N
XLogP8.32
TPSA154.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.68
LogP ≤ 58.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

3-(3-ethoxy-4-hexoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 3555034
[4-[(E)-2-cyano-2-[4-[(Z)-1-cyano-2-(4-tetradecoxyphenyl)ethenyl]phenyl]ethenyl]phenyl] 3-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxybenzoate
CID 177440858
2-(4-butoxyphenyl)-3-(4-hexylphenyl)prop-2-enenitrile
CID 54280017
6-(6-cyanonaphthalen-2-yl)oxyhexyl 3,5-dinitrobenzoate
CID 151895809
3-(3,5-dimethoxyphenyl)-2-(4-octoxyphenyl)prop-2-enenitrile
CID 123420265
[4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 3,5-dinitrobenzoate
CID 39113784
nonyl 3-bromo-5-nitrobenzoate
CID 121005183
2-(4-nitrophenyl)-3-(4-prop-2-enoxyphenyl)prop-2-enenitrile
CID 2952259
ethyl 2-[4-[1-cyano-2-(3,4-didodecoxyphenyl)ethenyl]phenoxy]acetate
CID 150845739
(Z)-3-(4-ethylphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 1292563
1-nitro-4-octadecoxybenzene
CID 4258205
3-(1,3-benzodioxol-5-yl)-2-(4-undecoxyphenyl)prop-2-enenitrile
CID 123164306

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(Z)-2-cyano-2-(4-hexoxyphenyl)ethenyl]phenoxy]hexyl 3,5-dinitrobenzoate?
The IUPAC name of 6-[4-[(Z)-2-cyano-2-(4-hexoxyphenyl)ethenyl]phenoxy]hexyl 3,5-dinitrobenzoate (CID 59839113) is 6-[4-[(Z)-2-cyano-2-(4-hexoxyphenyl)ethenyl]phenoxy]hexyl 3,5-dinitrobenzoate.
What is the SMILES notation for 6-[4-[(Z)-2-cyano-2-(4-hexoxyphenyl)ethenyl]phenoxy]hexyl 3,5-dinitrobenzoate?
The canonical SMILES for 6-[4-[(Z)-2-cyano-2-(4-hexoxyphenyl)ethenyl]phenoxy]hexyl 3,5-dinitrobenzoate is CCCCCCOc1ccc(/C(C#N)=C/c2ccc(OCCCCCCOC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)cc2)cc1.
What is the InChIKey of 6-[4-[(Z)-2-cyano-2-(4-hexoxyphenyl)ethenyl]phenoxy]hexyl 3,5-dinitrobenzoate?
The InChIKey is YAUKPHUEEZEFJV-XHLNEMQHSA-N. The full InChI is InChI=1S/C34H37N3O8/c1-2-3-4-7-18-44-33-16-12-27(13-17-33)29(25-35)21-26-10-14-32(15-11-26)43-19-8-5-6-9-20-45-34(38)28-22-30(36(39)40)24-31(23-28)37(41)42/h10-17,21-24H,2-9,18-20H2,1H3/b29-21+.
What are the key properties of 6-[4-[(Z)-2-cyano-2-(4-hexoxyphenyl)ethenyl]phenoxy]hexyl 3,5-dinitrobenzoate?
6-[4-[(Z)-2-cyano-2-(4-hexoxyphenyl)ethenyl]phenoxy]hexyl 3,5-dinitrobenzoate has a molecular weight of 615.68 g/mol, XLogP of 8.32, 19 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(Z)-2-cyano-2-(4-hexoxyphenyl)ethenyl]phenoxy]hexyl 3,5-dinitrobenzoate is sourced from PubChem (CID 59839113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).